CID 73641

Arjunolic acid

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
InChIKey
RWNHLTKFBKYDOJ-DDHMHSPCSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

101
References

818
Patents

488.3502 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 219.8
[M+Na]+ 511.339418 224.7
[M-H]- 487.342924 218.3
[M+NH4]+ 506.384023 239.7
[M+K]+ 527.313358 219.3
[M+H-H2O]+ 471.347460 212.1
[M+HCOO]- 533.348401 214.4
[M+CH3COO]- 547.364051 237.5
[M+Na-2H]- 509.324866 219.8
[M]+ 488.34965142 212.8
[M]- 488.35074858 212.8
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

patents stripe