PubChemLite - Rb-101 (C31H38N2O3S3)

Structural Information

Molecular Formula

SMILES

CSCC[C@@H](CSSCC(CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)N

InChI

InChI=1S/C31H38N2O3S3/c1-37-18-17-28(32)23-39-38-22-27(19-24-11-5-2-6-12-24)30(34)33-29(20-25-13-7-3-8-14-25)31(35)36-21-26-15-9-4-10-16-26/h2-16,27-29H,17-23,32H2,1H3,(H,33,34)/t27?,28-,29-/m0/s1

InChIKey

QXXMSEVVNUSHKJ-KEKPXRHTSA-N

Compound name

benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate

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]+	583.21175	232.9
[M+Na]+	605.19369	230.0
[M-H]-	581.19719	236.3
[M+NH4]+	600.23829	234.4
[M+K]+	621.16763	220.8
[M+H-H2O]+	565.20173	222.4
[M+HCOO]-	627.20267	233.8
[M+CH3COO]-	641.21832	254.1
[M+Na-2H]-	603.17914	229.6
[M]+	582.20392	234.4
[M]-	582.20502	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.21175

232.9

[M+Na]+

605.19369

230.0

[M-H]-

581.19719

236.3

[M+NH4]+

600.23829

234.4

[M+K]+

621.16763

220.8

[M+H-H2O]+

565.20173

222.4

[M+HCOO]-

627.20267

233.8

[M+CH3COO]-

641.21832

254.1

[M+Na-2H]-

603.17914

229.6

[M]+

582.20392

234.4

[M]-

582.20502

234.4

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

Rb-101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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