CID 122179216

Chembl3581941

Structural Information

Molecular Formula
C30H46O3
SMILES
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)C)C(=C)C=O
InChI
InChI=1S/C30H46O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(24(19)27)8-9-22-28(5)13-11-23(33)26(2,3)25(28)21(32)16-30(22,29)7/h17,19-22,24-25,32H,1,8-16H2,2-7H3/t19-,20+,21+,22+,24+,25-,27+,28+,29+,30+/m0/s1
InChIKey
MJHMUTYZFNTLDJ-ZNJAMJCFSA-N
Compound name
2-[(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.3447 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 211.3
[M+Na]+ 477.33392 216.6
[M-H]- 453.33742 213.5
[M+NH4]+ 472.37852 234.5
[M+K]+ 493.30786 208.8
[M+H-H2O]+ 437.34196 204.0
[M+HCOO]- 499.34290 211.2
[M+CH3COO]- 513.35855 237.5
[M+Na-2H]- 475.31937 207.5
[M]+ 454.34415 204.0
[M]- 454.34525 204.0
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.