CID 101817

641-78-1

Structural Information

Molecular Formula
C21H32O4
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O
InChI
InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1
InChIKey
AYEXSTRNLGYBSQ-YOBHSKELSA-N
Compound name
(3R,5R,8S,9S,10S,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 185.6
[M+Na]+ 371.21929 190.6
[M-H]- 347.22279 187.1
[M+NH4]+ 366.26389 208.0
[M+K]+ 387.19323 185.2
[M+H-H2O]+ 331.22733 180.9
[M+HCOO]- 393.22827 190.8
[M+CH3COO]- 407.24392 211.3
[M+Na-2H]- 369.20474 184.5
[M]+ 348.22952 178.4
[M]- 348.23062 178.4
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.