CID 6857440

Gorgostane

Structural Information

Molecular Formula
C30H52
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
InChIKey
HMDSENZCYXUARJ-YTJYYLLXSA-N
Compound name
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

412.4069 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.414176 206.6
[M+Na]+ 435.396118 208.1
[M-H]- 411.399624 211.9
[M+NH4]+ 430.440723 222.1
[M+K]+ 451.370058 203.8
[M+H-H2O]+ 395.404160 200.3
[M+HCOO]- 457.405101 207.9
[M+CH3COO]- 471.420751 211.7
[M+Na-2H]- 433.381566 198.8
[M]+ 412.40635142 200.7
[M]- 412.40744858 200.7
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.