CID 120678

Quinovic acid

Structural Information

Molecular Formula
C30H46O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
InChI
InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1
InChIKey
OJUYFGQEMPENCE-DPKHZRJYSA-N
Compound name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

195
Patents

486.33453 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 218.1
[M+Na]+ 509.32375 221.8
[M-H]- 485.32725 217.3
[M+NH4]+ 504.36835 236.6
[M+K]+ 525.29769 216.9
[M+H-H2O]+ 469.33179 210.5
[M+HCOO]- 531.33273 213.2
[M+CH3COO]- 545.34838 240.0
[M+Na-2H]- 507.30920 216.2
[M]+ 486.33398 210.4
[M]- 486.33508 210.4
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

patents stripe