CID 472008

Chembl278574

Structural Information

Molecular Formula
C30H48O
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=CC5(C)C)C)C)CO
InChI
InChI=1S/C30H48O/c1-20(2)21-11-16-30(19-31)18-17-28(6)22(25(21)30)9-10-24-27(5)14-8-13-26(3,4)23(27)12-15-29(24,28)7/h8,13,21-25,31H,1,9-12,14-19H2,2-7H3/t21-,22+,23-,24+,25+,27-,28+,29+,30+/m0/s1
InChIKey
ISXAHMZCROPIAW-DRUCTHHFSA-N
Compound name
[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

424.3705 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 210.4
[M+Na]+ 447.35972 214.8
[M-H]- 423.36322 212.7
[M+NH4]+ 442.40432 234.7
[M+K]+ 463.33366 206.2
[M+H-H2O]+ 407.36776 201.4
[M+HCOO]- 469.36870 211.3
[M+CH3COO]- 483.38435 215.8
[M+Na-2H]- 445.34517 206.8
[M]+ 424.36995 201.8
[M]- 424.37105 201.8
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.