CID 193429

Alpha-phocaecholic acid

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@H](C[C@H](C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1
InChIKey
UJYLRDMHTJWIQW-SWSYAYITSA-N
Compound name
(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

424.2825 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 204.7
[M+Na]+ 447.27172 205.4
[M-H]- 423.27522 201.2
[M+NH4]+ 442.31632 219.8
[M+K]+ 463.24566 201.1
[M+H-H2O]+ 407.27976 201.7
[M+HCOO]- 469.28070 202.2
[M+CH3COO]- 483.29635 222.9
[M+Na-2H]- 445.25717 198.1
[M]+ 424.28195 195.9
[M]- 424.28305 195.9
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