PubChemLite - (2s)-5-carbamimidamido-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid (C21H24N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C21H24N4O4/c22-20(23)24-11-5-10-18(19(26)27)25-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,25,28)(H,26,27)(H4,22,23,24)/t18-/m0/s1

InChIKey

DVBUCBXGDWWXNY-SFHVURJKSA-N

Compound name

(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

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]+	397.18703	190.8
[M+Na]+	419.16897	192.8
[M-H]-	395.17247	194.3
[M+NH4]+	414.21357	203.3
[M+K]+	435.14291	190.3
[M+H-H2O]+	379.17701	182.7
[M+HCOO]-	441.17795	211.7
[M+CH3COO]-	455.19360	232.2
[M+Na-2H]-	417.15442	191.3
[M]+	396.17920	190.1
[M]-	396.18030	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.18703

190.8

[M+Na]+

419.16897

192.8

[M-H]-

395.17247

194.3

[M+NH4]+

414.21357

203.3

[M+K]+

435.14291

190.3

[M+H-H2O]+

379.17701

182.7

[M+HCOO]-

441.17795

211.7

[M+CH3COO]-

455.19360

232.2

[M+Na-2H]-

417.15442

191.3

[M]+

396.17920

190.1

[M]-

396.18030

190.1

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

(2s)-5-carbamimidamido-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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