CID 101810

Quillaic acid

Structural Information

Molecular Formula
C30H46O5
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O
InChI
InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
InChIKey
MQUFAARYGOUYEV-UAWZMHPWSA-N
Compound name
(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-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
3
Annotation Hits

23
References

897
Patents

486.33453 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 216.9
[M+Na]+ 509.32375 222.3
[M-H]- 485.32725 216.6
[M+NH4]+ 504.36835 237.4
[M+K]+ 525.29769 217.0
[M+H-H2O]+ 469.33179 208.6
[M+HCOO]- 531.33273 213.1
[M+CH3COO]- 545.34838 238.7
[M+Na-2H]- 507.30920 217.3
[M]+ 486.33398 210.7
[M]- 486.33508 210.7
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