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
2
Annotation Hits

55
References

260
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

literature stripe

Patent stripe

patents stripe