PubChemLite - Phocaecholic acid (C24H40O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@H](C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1

InChIKey

SLDVWYDDPPFGHK-WEZRZJDESA-N

Compound name

(2R,4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.29485	202.8
[M+Na]+	431.27679	203.3
[M-H]-	407.28029	200.4
[M+NH4]+	426.32139	219.0
[M+K]+	447.25073	198.6
[M+H-H2O]+	391.28483	199.0
[M+HCOO]-	453.28577	201.8
[M+CH3COO]-	467.30142	221.0
[M+Na-2H]-	429.26224	196.5
[M]+	408.28702	193.6
[M]-	408.28812	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.29485

202.8

[M+Na]+

431.27679

203.3

[M-H]-

407.28029

200.4

[M+NH4]+

426.32139

219.0

[M+K]+

447.25073

198.6

[M+H-H2O]+

391.28483

199.0

[M+HCOO]-

453.28577

201.8

[M+CH3COO]-

467.30142

221.0

[M+Na-2H]-

429.26224

196.5

[M]+

408.28702

193.6

[M]-

408.28812

193.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Phocaecholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe