PubChemLite - Calcitroic acid (C23H34O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

InChIKey

MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

Compound name

(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanoic 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]+	375.25298	194.4
[M+Na]+	397.23492	199.6
[M+NH4]+	392.27952	200.8
[M+K]+	413.20886	194.7
[M-H]-	373.23842	194.1
[M+Na-2H]-	395.22037	192.9
[M]+	374.24515	194.5
[M]-	374.24625	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.25298

194.4

[M+Na]+

397.23492

199.6

[M+NH4]+

392.27952

200.8

[M+K]+

413.20886

194.7

[M-H]-

373.23842

194.1

[M+Na-2H]-

395.22037

192.9

[M]+

374.24515

194.5

[M]-

374.24625

194.5

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

Calcitroic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe