PubChemLite - (2s)-2-[[2-[[2-[[(1s)-1-carboxypentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid (C26H32N2O6S2)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCCC)C(=O)O

InChI

InChI=1S/C26H32N2O6S2/c1-3-5-13-19(25(31)32)27-23(29)17-11-7-9-15-21(17)35-36-22-16-10-8-12-18(22)24(30)28-20(26(33)34)14-6-4-2/h7-12,15-16,19-20H,3-6,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t19-,20-/m0/s1

InChIKey

GTNIGVZDYGAISB-PMACEKPBSA-N

Compound name

(2S)-2-[[2-[[2-[[(1S)-1-carboxypentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic 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]+	533.17745	223.8
[M+Na]+	555.15939	221.2
[M-H]-	531.16289	224.2
[M+NH4]+	550.20399	226.2
[M+K]+	571.13333	215.8
[M+H-H2O]+	515.16743	214.3
[M+HCOO]-	577.16837	227.7
[M+CH3COO]-	591.18402	245.9
[M+Na-2H]-	553.14484	217.5
[M]+	532.16962	227.2
[M]-	532.17072	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17745

223.8

[M+Na]+

555.15939

221.2

[M-H]-

531.16289

224.2

[M+NH4]+

550.20399

226.2

[M+K]+

571.13333

215.8

[M+H-H2O]+

515.16743

214.3

[M+HCOO]-

577.16837

227.7

[M+CH3COO]-

591.18402

245.9

[M+Na-2H]-

553.14484

217.5

[M]+

532.16962

227.2

[M]-

532.17072

227.2

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

(2s)-2-[[2-[[2-[[(1s)-1-carboxypentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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