CID 14102028

Isostelliferasterol

Structural Information

Molecular Formula
C30H50O
SMILES
CC[C@H](C)/C(=C\C)/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8-/t20-,21+,24-,25-,26+,27-,28-,29-,30+/m0/s1
InChIKey
WEVRZXUBWLYJFZ-CQECJXJGSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5Z,6S)-5-ethylidene-6-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 217.0
[M+Na]+ 449.37539 216.6
[M-H]- 425.37889 217.7
[M+NH4]+ 444.41999 234.6
[M+K]+ 465.34933 209.5
[M+H-H2O]+ 409.38343 210.2
[M+HCOO]- 471.38437 219.2
[M+CH3COO]- 485.40002 233.6
[M+Na-2H]- 447.36084 208.2
[M]+ 426.38562 209.3
[M]- 426.38672 209.3
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.