CID 6434215

36856-27-6

Structural Information

Molecular Formula
C32H41NO6S
SMILES
CCSC1CC(=O)C23[C@@H](/C=C/C[C@@H](C(=O)[C@]1(C)O)C)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)OC(=O)C
InChI
InChI=1S/C32H41NO6S/c1-7-40-26-17-25(35)32-23(15-11-12-18(2)29(36)31(26,6)38)28(39-21(5)34)20(4)19(3)27(32)24(33-30(32)37)16-22-13-9-8-10-14-22/h8-11,13-15,18-19,23-24,26-28,38H,4,7,12,16-17H2,1-3,5-6H3,(H,33,37)/b15-11+/t18-,19+,23-,24-,26?,27-,28+,31+,32?/m0/s1
InChIKey
RIYJSGAUTRWTEH-IZJBOANRSA-N
Compound name
[(5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-4-ethylsulfanyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-2,6,18-trioxo-17-azatricyclo[9.7.0.01,15]octadec-9-en-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.26544 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27272 231.3
[M+Na]+ 590.25466 235.6
[M-H]- 566.25816 232.5
[M+NH4]+ 585.29926 238.3
[M+K]+ 606.22860 230.5
[M+H-H2O]+ 550.26270 229.1
[M+HCOO]- 612.26364 232.0
[M+CH3COO]- 626.27929 248.4
[M+Na-2H]- 588.24011 222.5
[M]+ 567.26489 229.7
[M]- 567.26599 229.7
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.