PubChemLite - Unii-ex427f39xc (C25H32O6S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=CC=C(C=C2)[C@@H]([C@@H](C)CC(=O)O)O

InChI

InChI=1S/C25H32O6S/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28)/t16-,24+/m0/s1

InChIKey

YNHQJUJPBNEXHQ-UPCLLVRISA-N

Compound name

(3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic 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]+	461.19924	210.5
[M+Na]+	483.18118	212.4
[M-H]-	459.18468	211.8
[M+NH4]+	478.22578	216.8
[M+K]+	499.15512	207.9
[M+H-H2O]+	443.18922	202.1
[M+HCOO]-	505.19016	218.7
[M+CH3COO]-	519.20581	230.2
[M+Na-2H]-	481.16663	202.8
[M]+	460.19141	216.3
[M]-	460.19251	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19924

210.5

[M+Na]+

483.18118

212.4

[M-H]-

459.18468

211.8

[M+NH4]+

478.22578

216.8

[M+K]+

499.15512

207.9

[M+H-H2O]+

443.18922

202.1

[M+HCOO]-

505.19016

218.7

[M+CH3COO]-

519.20581

230.2

[M+Na-2H]-

481.16663

202.8

[M]+

460.19141

216.3

[M]-

460.19251

216.3

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

Unii-ex427f39xc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe