CID 6476874

(s)-nohcoo-n-bu-rapamycin

Structural Information

Molecular Formula
C57H89N3O17
SMILES
CCCCOC(=O)N([C@H]\1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C1\C)C)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)C(=O)ON(C)O)O)C)O
InChI
InChI=1S/C57H89N3O17/c1-12-13-27-74-56(68)60(71)45-32-42-24-22-40(8)57(69,76-42)52(64)53(65)59-26-18-17-21-44(59)55(67)75-47(37(5)30-41-23-25-43(48(31-41)72-10)54(66)77-58(9)70)33-46(61)36(4)29-39(7)50(63)51(73-11)49(62)38(6)28-34(2)19-15-14-16-20-35(45)3/h14-16,19-20,29,34,36-38,40-45,47-48,50-51,63,69-71H,12-13,17-18,21-28,30-33H2,1-11H3/b16-14+,19-15+,35-20+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43-,44+,45+,47+,48-,50-,51+,57-/m1/s1
InChIKey
QFTCZLQNHXWVBS-VECJZIHQSA-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)-30-[butoxycarbonyl(hydroxy)amino]-1,18-dihydroxy-19-methoxy-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-methoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1087.6191 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.6264 335.1
[M+Na]+ 1110.6083 336.6
[M-H]- 1086.6118 333.6
[M+NH4]+ 1105.6529 334.2
[M+K]+ 1126.5823 315.8
[M+H-H2O]+ 1070.6164 308.1
[M+HCOO]- 1132.6173 334.0
[M+CH3COO]- 1146.6330 335.7
[M+Na-2H]- 1108.5938 359.1
[M]+ 1087.6186 348.7
[M]- 1087.6196 348.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.