CID 382831

Pomolic acid

Structural Information

Molecular Formula
C30H48O4
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@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
InChIKey
ZZTYPLSBNNGEIS-OPAXANQDSA-N
Compound name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

265
Patents

472.35526 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 215.3
[M+Na]+ 495.344478 220.7
[M-H]- 471.347984 215.1
[M+NH4]+ 490.389083 236.5
[M+K]+ 511.318418 215.0
[M+H-H2O]+ 455.352520 206.8
[M+HCOO]- 517.353461 211.3
[M+CH3COO]- 531.369111 219.6
[M+Na-2H]- 493.329926 215.0
[M]+ 472.35471142 208.1
[M]- 472.35580858 208.1
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.