CID 171119000

3alpha,23-dihydroxy-30-oxolup-20(29)-en-28-oic acid

Structural Information

Molecular Formula
C30H46O5
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)CO)O)C)C)C(=C)C=O)C(=O)O
InChI
InChI=1S/C30H46O5/c1-18(16-31)19-8-13-30(25(34)35)15-14-28(4)20(24(19)30)6-7-22-26(2)11-10-23(33)27(3,17-32)21(26)9-12-29(22,28)5/h16,19-24,32-33H,1,6-15,17H2,2-5H3,(H,34,35)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1
InChIKey
QFMLBJPCQONEAF-UMQPZAPUSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.33453 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 220.6
[M+Na]+ 509.32375 223.8
[M-H]- 485.32725 219.6
[M+NH4]+ 504.36835 240.7
[M+K]+ 525.29769 216.9
[M+H-H2O]+ 469.33179 214.9
[M+HCOO]- 531.33273 216.7
[M+CH3COO]- 545.34838 237.5
[M+Na-2H]- 507.30920 216.8
[M]+ 486.33398 212.4
[M]- 486.33508 212.4
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.