CID 71664664

(1r,3as,5ar,5br,8s,9r,11ar)-9-hydroxy-1-isopropenyl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid

Structural Information

Molecular Formula
C30H46O5
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@H]([C@@](C5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-17(2)18-9-14-30(25(34)35)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19?,20?,21?,22+,23?,26+,27+,28+,29-,30-/m0/s1
InChIKey
NSLGONDVJPFEEN-LHYLHFAUSA-N
Compound name
(1R,3aS,5aR,5bR,8S,9R,11aR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.33453 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 219.8
[M+Na]+ 509.32375 222.6
[M-H]- 485.32725 218.7
[M+NH4]+ 504.36835 239.8
[M+K]+ 525.29769 216.5
[M+H-H2O]+ 469.33179 214.8
[M+HCOO]- 531.33273 214.9
[M+CH3COO]- 545.34838 238.5
[M+Na-2H]- 507.30920 215.1
[M]+ 486.33398 211.1
[M]- 486.33508 211.1
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.