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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.