CID 10939190

H41578

Structural Information

Molecular Formula
C29H48O3
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)C(C)C
InChI
InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-20-14-25(30)24-15-26(31)27(32)16-29(24,6)23(20)12-13-28(21,22)5/h8-9,17-24,26-27,31-32H,7,10-16H2,1-6H3/b9-8+/t18-,19-,20+,21-,22+,23+,24-,26+,27-,28-,29-/m1/s1
InChIKey
DVRWSWPGEGUWJI-NSYFTIGASA-N
Compound name
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.36035 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 216.2
[M+Na]+ 467.34957 216.8
[M-H]- 443.35307 215.9
[M+NH4]+ 462.39417 232.7
[M+K]+ 483.32351 210.4
[M+H-H2O]+ 427.35761 211.3
[M+HCOO]- 489.35855 216.2
[M+CH3COO]- 503.37420 235.1
[M+Na-2H]- 465.33502 206.8
[M]+ 444.35980 208.4
[M]- 444.36090 208.4
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

No patent data available for this compound.