CID 102985

Einecs 222-058-8

Structural Information

Molecular Formula
C29H36O8
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4CC=CCC4C(=O)O)O)CCC5=CC(=O)C=C[C@]35C)O
InChI
InChI=1S/C29H36O8/c1-27-11-9-17(30)13-16(27)7-8-20-21-10-12-29(36,28(21,2)14-22(31)24(20)27)23(32)15-37-26(35)19-6-4-3-5-18(19)25(33)34/h3-4,9,11,13,18-22,24,31,36H,5-8,10,12,14-15H2,1-2H3,(H,33,34)/t18?,19?,20-,21-,22-,24+,27-,28-,29-/m0/s1
InChIKey
VNGWBSXDGQZSFL-JMNKBGBLSA-N
Compound name
6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

396
Patents

512.241 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.24828 220.3
[M+Na]+ 535.23022 222.1
[M-H]- 511.23372 222.5
[M+NH4]+ 530.27482 233.9
[M+K]+ 551.20416 218.7
[M+H-H2O]+ 495.23826 214.3
[M+HCOO]- 557.23920 221.2
[M+CH3COO]- 571.25485 239.5
[M+Na-2H]- 533.21567 216.3
[M]+ 512.24045 215.4
[M]- 512.24155 215.4
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