CID 6476858

(s)-nohcooibu-rapamycin

Structural Information

Molecular Formula
C57H89N3O17
SMILES
CCC(C)OC(=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/c1-13-40(9)74-56(68)60(71)45-31-42-24-22-39(8)57(69,76-42)52(64)53(65)59-26-18-17-21-44(59)55(67)75-47(36(5)29-41-23-25-43(48(30-41)72-11)54(66)77-58(10)70)32-46(61)35(4)28-38(7)50(63)51(73-12)49(62)37(6)27-33(2)19-15-14-16-20-34(45)3/h14-16,19-20,28,33,35-37,39-45,47-48,50-51,63,69-71H,13,17-18,21-27,29-32H2,1-12H3/b16-14+,19-15+,34-20+,38-28+/t33-,35-,36-,37-,39-,40?,41+,42+,43-,44+,45+,47+,48-,50-,51+,57-/m1/s1
InChIKey
PIJWZAIPFOLNND-CNIKTQKCSA-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-[butan-2-yloxycarbonyl(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

1
Patents

1087.6191 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.6264 335.6
[M+Na]+ 1110.6083 336.9
[M-H]- 1086.6118 334.9
[M+NH4]+ 1105.6529 334.9
[M+K]+ 1126.5823 316.0
[M+H-H2O]+ 1070.6164 308.3
[M+HCOO]- 1132.6173 334.7
[M+CH3COO]- 1146.6330 336.3
[M+Na-2H]- 1108.5938 360.3
[M]+ 1087.6186 351.0
[M]- 1087.6196 351.0
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