PubChemLite - Ffglm-nh2(1+) (C31H44N6O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)N

InChI

InChI=1S/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)

InChIKey

RBKYMAQIAMFDOE-UHFFFAOYSA-N

Compound name

N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide

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]+	613.31668	248.6
[M+Na]+	635.29862	239.9
[M-H]-	611.30212	250.0
[M+NH4]+	630.34322	246.6
[M+K]+	651.27256	239.7
[M+H-H2O]+	595.30666	237.1
[M+HCOO]-	657.30760	258.4
[M+CH3COO]-	671.32325	278.0
[M+Na-2H]-	633.28407	239.3
[M]+	612.30885	246.5
[M]-	612.30995	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.31668

248.6

[M+Na]+

635.29862

239.9

[M-H]-

611.30212

250.0

[M+NH4]+

630.34322

246.6

[M+K]+

651.27256

239.7

[M+H-H2O]+

595.30666

237.1

[M+HCOO]-

657.30760

258.4

[M+CH3COO]-

671.32325

278.0

[M+Na-2H]-

633.28407

239.3

[M]+

612.30885

246.5

[M]-

612.30995

246.5

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

Ffglm-nh2(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe