PubChemLite - 100900-26-3 (C22H33N9O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C22H33N9O2/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1

InChIKey

NISFAIXCOKCVHV-ROUUACIJSA-N

Compound name

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]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]+	456.28301	203.4
[M+Na]+	478.26495	200.5
[M-H]-	454.26845	206.4
[M+NH4]+	473.30955	209.5
[M+K]+	494.23889	200.9
[M+H-H2O]+	438.27299	192.5
[M+HCOO]-	500.27393	227.2
[M+CH3COO]-	514.28958	262.4
[M+Na-2H]-	476.25040	201.5
[M]+	455.27518	195.8
[M]-	455.27628	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.28301

203.4

[M+Na]+

478.26495

200.5

[M-H]-

454.26845

206.4

[M+NH4]+

473.30955

209.5

[M+K]+

494.23889

200.9

[M+H-H2O]+

438.27299

192.5

[M+HCOO]-

500.27393

227.2

[M+CH3COO]-

514.28958

262.4

[M+Na-2H]-

476.25040

201.5

[M]+

455.27518

195.8

[M]-

455.27628

195.8

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

100900-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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