CID 119034

Asiatic acid

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
InChIKey
JXSVIVRDWWRQRT-UYDOISQJSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

403
References

4677
Patents

488.3502 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 220.2
[M+Na]+ 511.33942 224.5
[M-H]- 487.34292 218.6
[M+NH4]+ 506.38402 238.5
[M+K]+ 527.31336 219.0
[M+H-H2O]+ 471.34746 212.9
[M+HCOO]- 533.34840 214.6
[M+CH3COO]- 547.36405 239.1
[M+Na-2H]- 509.32487 218.5
[M]+ 488.34965 212.7
[M]- 488.35075 212.7
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