CID 11534420

Retaspimycin

Structural Information

Molecular Formula
C31H45N3O8
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
InChIKey
OAKGNIRUXAZDQF-TXHRRWQRSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

864
References

4969
Patents

587.3207 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.32798 246.3
[M+Na]+ 610.30992 249.6
[M-H]- 586.31342 243.0
[M+NH4]+ 605.35452 244.3
[M+K]+ 626.28386 247.0
[M+H-H2O]+ 570.31796 242.6
[M+HCOO]- 632.31890 252.8
[M+CH3COO]- 646.33455 256.5
[M+Na-2H]- 608.29537 236.8
[M]+ 587.32015 243.6
[M]- 587.32125 243.6
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