PubChemLite - Fgr-nh2 (C17H27N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N

InChI

InChI=1S/C17H27N7O3/c18-12(9-11-5-2-1-3-6-11)16(27)23-10-14(25)24-13(15(19)26)7-4-8-22-17(20)21/h1-3,5-6,12-13H,4,7-10,18H2,(H2,19,26)(H,23,27)(H,24,25)(H4,20,21,22)/t12-,13-/m0/s1

InChIKey

WTDRTBUZIVCENK-STQMWFEESA-N

Compound name

(2S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]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]+	378.22481	189.5
[M+Na]+	400.20675	187.5
[M-H]-	376.21025	191.2
[M+NH4]+	395.25135	197.7
[M+K]+	416.18069	187.8
[M+H-H2O]+	360.21479	179.1
[M+HCOO]-	422.21573	212.7
[M+CH3COO]-	436.23138	239.3
[M+Na-2H]-	398.19220	185.6
[M]+	377.21698	182.3
[M]-	377.21808	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.22481

189.5

[M+Na]+

400.20675

187.5

[M-H]-

376.21025

191.2

[M+NH4]+

395.25135

197.7

[M+K]+

416.18069

187.8

[M+H-H2O]+

360.21479

179.1

[M+HCOO]-

422.21573

212.7

[M+CH3COO]-

436.23138

239.3

[M+Na-2H]-

398.19220

185.6

[M]+

377.21698

182.3

[M]-

377.21808

182.3

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

Fgr-nh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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