CID 11226211

Viticosterone e

Structural Information

Molecular Formula
C29H46O8
SMILES
CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI
InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
DWHBRFSKXQCVDN-FORVDKSSSA-N
Compound name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

522.3193 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.32658 225.5
[M+Na]+ 545.30852 226.6
[M-H]- 521.31202 221.8
[M+NH4]+ 540.35312 238.6
[M+K]+ 561.28246 224.3
[M+H-H2O]+ 505.31656 224.3
[M+HCOO]- 567.31750 221.1
[M+CH3COO]- 581.33315 239.9
[M+Na-2H]- 543.29397 225.5
[M]+ 522.31875 222.8
[M]- 522.31985 222.8
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