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

199
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.