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]+ 349.237346 185.6
[M+Na]+ 371.219288 190.6
[M-H]- 347.222794 187.1
[M+NH4]+ 366.263893 208.0
[M+K]+ 387.193228 185.2
[M+H-H2O]+ 331.227330 180.9
[M+HCOO]- 393.228271 190.8
[M+CH3COO]- 407.243921 211.3
[M+Na-2H]- 369.204736 184.5
[M]+ 348.22952142 178.4
[M]- 348.23061858 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.