PubChemLite - 2-[[2-[[2-[(1-carboxy-3-methyl-butyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methyl-pentanoic acid (C26H32N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(CC(C)C)C(=O)O

InChI

InChI=1S/C26H32N2O6S2/c1-15(2)13-19(25(31)32)27-23(29)17-9-5-7-11-21(17)35-36-22-12-8-6-10-18(22)24(30)28-20(26(33)34)14-16(3)4/h5-12,15-16,19-20H,13-14H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

InChIKey

QHHOVYGONBDZLM-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(1-carboxy-3-methylbutyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylpentanoic 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	223.0
[M+Na]+	555.15939	219.7
[M-H]-	531.16289	223.5
[M+NH4]+	550.20399	225.3
[M+K]+	571.13333	215.9
[M+H-H2O]+	515.16743	214.1
[M+HCOO]-	577.16837	224.9
[M+CH3COO]-	591.18402	247.8
[M+Na-2H]-	553.14484	215.1
[M]+	532.16962	225.5
[M]-	532.17072	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17745

223.0

[M+Na]+

555.15939

219.7

[M-H]-

531.16289

223.5

[M+NH4]+

550.20399

225.3

[M+K]+

571.13333

215.9

[M+H-H2O]+

515.16743

214.1

[M+HCOO]-

577.16837

224.9

[M+CH3COO]-

591.18402

247.8

[M+Na-2H]-

553.14484

215.1

[M]+

532.16962

225.5

[M]-

532.17072

225.5

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

2-[[2-[[2-[(1-carboxy-3-methyl-butyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methyl-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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