CID 101773

570-52-5

Structural Information

Molecular Formula
C21H34O3
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O
InChI
InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1
InChIKey
LKQDFQLSEHWIRK-UKBVDAKRSA-N
Compound name
1-[(3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

582
Patents

334.2508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 184.5
[M+Na]+ 357.24002 191.0
[M+NH4]+ 352.28462 197.2
[M+K]+ 373.21396 181.2
[M-H]- 333.24352 185.5
[M+Na-2H]- 355.22547 185.9
[M]+ 334.25025 185.8
[M]- 334.25135 185.8
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