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

1
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

patents stripe