CID 6476857

(s)-2-me-thienyl-rapamycin

Structural Information

Molecular Formula
C57H84N2O14S
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)C(=O)ON(C)O)C)/C)O)OC)C)C)/C)C5=C(SC=C5)C
InChI
InChI=1S/C57H84N2O14S/c1-33-17-13-12-14-18-34(2)45(43-24-26-74-40(43)8)31-42-22-20-39(7)57(67,72-42)53(63)54(64)59-25-16-15-19-46(59)56(66)71-48(36(4)29-41-21-23-44(49(30-41)69-10)55(65)73-58(9)68)32-47(60)35(3)28-38(6)51(62)52(70-11)50(61)37(5)27-33/h12-14,17-18,24,26,28,33,35-37,39,41-42,44-46,48-49,51-52,62,67-68H,15-16,19-23,25,27,29-32H2,1-11H3/b14-12+,17-13+,34-18+,38-28+/t33-,35-,36-,37-,39-,41+,42+,44-,45+,46+,48+,49-,51-,52+,57-/m1/s1
InChIKey
IKYNXHSDGXPNTQ-ZXXVJFJCSA-N
Compound name
[hydroxy(methyl)amino] (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(2-methylthiophen-3-yl)-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-methoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1052.5643 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.5716 317.7
[M+Na]+ 1075.5535 324.7
[M-H]- 1051.5570 318.0
[M+NH4]+ 1070.5981 319.4
[M+K]+ 1091.5275 305.3
[M+H-H2O]+ 1035.5616 292.2
[M+HCOO]- 1097.5625 319.5
[M+CH3COO]- 1111.5782 321.4
[M+Na-2H]- 1073.5390 337.7
[M]+ 1052.5638 337.8
[M]- 1052.5648 337.8
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