CID 102253458

(2s,3r,5s,8s,9s,10r,13r,14s,17r)-17-ethenyl-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
InChI
InChI=1S/C21H32O4/c1-4-12-5-6-14-13-9-18(24)21(25)11-17(23)16(22)10-20(21,3)15(13)7-8-19(12,14)2/h4,12-17,22-23,25H,1,5-11H2,2-3H3/t12-,13-,14-,15-,16-,17+,19+,20+,21+/m0/s1
InChIKey
VQFKUKMXFNCVKK-DGRCZTGZSA-N
Compound name
(2S,3R,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 185.5
[M+Na]+ 371.21929 191.4
[M-H]- 347.22279 186.0
[M+NH4]+ 366.26389 207.6
[M+K]+ 387.19323 184.7
[M+H-H2O]+ 331.22733 181.3
[M+HCOO]- 393.22827 190.2
[M+CH3COO]- 407.24392 209.6
[M+Na-2H]- 369.20474 184.7
[M]+ 348.22952 177.7
[M]- 348.23062 177.7
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.