PubChemLite - Fwr-nh2 (C26H34N8O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N

InChI

InChI=1S/C26H34N8O3/c27-19(13-16-7-2-1-3-8-16)24(36)34-22(14-17-15-32-20-10-5-4-9-18(17)20)25(37)33-21(23(28)35)11-6-12-31-26(29)30/h1-5,7-10,15,19,21-22,32H,6,11-14,27H2,(H2,28,35)(H,33,37)(H,34,36)(H4,29,30,31)/t19-,21-,22-/m0/s1

InChIKey

WXAXRMVORBWAOP-BVSLBCMMSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

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]+	507.28268	215.1
[M+Na]+	529.26462	211.8
[M-H]-	505.26812	218.8
[M+NH4]+	524.30922	218.6
[M+K]+	545.23856	210.6
[M+H-H2O]+	489.27266	204.3
[M+HCOO]-	551.27360	235.1
[M+CH3COO]-	565.28925	261.4
[M+Na-2H]-	527.25007	212.2
[M]+	506.27485	209.0
[M]-	506.27595	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.28268

215.1

[M+Na]+

529.26462

211.8

[M-H]-

505.26812

218.8

[M+NH4]+

524.30922

218.6

[M+K]+

545.23856

210.6

[M+H-H2O]+

489.27266

204.3

[M+HCOO]-

551.27360

235.1

[M+CH3COO]-

565.28925

261.4

[M+Na-2H]-

527.25007

212.2

[M]+

506.27485

209.0

[M]-

506.27595

209.0

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

Fwr-nh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe