CID 3032331

570-54-7

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-/m0/s1
InChIKey
LKQDFQLSEHWIRK-FJCZRMHDSA-N
Compound name
1-[(3S,5S,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
3
Annotation Hits

28
References

474
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 185.4
[M+Na]+ 357.24002 189.4
[M-H]- 333.24352 186.6
[M+NH4]+ 352.28462 208.2
[M+K]+ 373.21396 183.7
[M+H-H2O]+ 317.24806 180.1
[M+HCOO]- 379.24900 190.3
[M+CH3COO]- 393.26465 192.8
[M+Na-2H]- 355.22547 184.2
[M]+ 334.25025 176.8
[M]- 334.25135 176.8
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.