PubChemLite - Schembl6439631 (C23H32N2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)SC(=O)C

InChI

InChI=1S/C23H32N2O6S/c1-14(2)19(32-15(3)26)20(27)25-23(11-5-6-12-23)22(30)24-18(21(28)29)13-16-7-9-17(31-4)10-8-16/h7-10,14,18-19H,5-6,11-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-,19-/m0/s1

InChIKey

POVJRTWSWOOUQR-OALUTQOASA-N

Compound name

(2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoic 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]+	465.20540	212.4
[M+Na]+	487.18734	210.5
[M-H]-	463.19084	215.3
[M+NH4]+	482.23194	222.1
[M+K]+	503.16128	209.8
[M+H-H2O]+	447.19538	205.9
[M+HCOO]-	509.19632	221.6
[M+CH3COO]-	523.21197	235.0
[M+Na-2H]-	485.17279	204.9
[M]+	464.19757	213.8
[M]-	464.19867	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.20540

212.4

[M+Na]+

487.18734

210.5

[M-H]-

463.19084

215.3

[M+NH4]+

482.23194

222.1

[M+K]+

503.16128

209.8

[M+H-H2O]+

447.19538

205.9

[M+HCOO]-

509.19632

221.6

[M+CH3COO]-

523.21197

235.0

[M+Na-2H]-

485.17279

204.9

[M]+

464.19757

213.8

[M]-

464.19867

213.8

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

Schembl6439631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe