CID 137076847

Rapalink-1

Structural Information

Molecular Formula
C91H138N12O24
SMILES
C[C@@H]1CC[C@H]2C[C@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@@H]([C@@H](C4)OC)OCCOCC5=CN(N=N5)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN6C7=NC=NC(=C7C(=N6)C8=CC9=C(C=C8)OC(=N9)N)N)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,83-84,107,111H,14-17,20-22,24-25,27-50,52-53,55-56,58H2,1-10H3,(H2,93,97)(H,94,105)(H2,92,95,96)/b13-11+,18-12+,61-19+,65-51+/t60-,62-,63-,64-,66-,67-,70+,72-,75+,76-,77+,78-,83+,84+,91-/m1/s1
InChIKey
QDOGZMBPRITPMZ-LFEDRMHTSA-N
Compound name
N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

11
Patents

1782.9948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1784.0021 340.8
[M+Na]+ 1805.9840 347.5
[M-H]- 1781.9875 335.8
[M+NH4]+ 1801.0286 340.5
[M+K]+ 1821.9580 329.6
[M+H-H2O]+ 1765.9921 318.7
[M+HCOO]- 1827.9930 339.5
[M+CH3COO]- 1842.0087 340.2
[M+Na-2H]- 1803.9695 349.9
[M]+ 1782.9943 355.0
[M]- 1782.9953 355.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe