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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.