PubChemLite - Hb-19 (C17H35N7O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C[C@H](CCCCN)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C17H35N7O3/c18-8-2-1-5-12(19)11-24-10-4-7-14(24)15(25)23-13(16(26)27)6-3-9-22-17(20)21/h12-14H,1-11,18-19H2,(H,23,25)(H,26,27)(H4,20,21,22)/t12-,13-,14-/m0/s1

InChIKey

KCYKBPSBOPNXRP-IHRRRGAJSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)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]+	386.28743	191.2
[M+Na]+	408.26937	188.1
[M-H]-	384.27287	190.0
[M+NH4]+	403.31397	199.5
[M+K]+	424.24331	187.9
[M+H-H2O]+	368.27741	181.1
[M+HCOO]-	430.27835	209.6
[M+CH3COO]-	444.29400	236.7
[M+Na-2H]-	406.25482	184.3
[M]+	385.27960	183.1
[M]-	385.28070	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.28743

191.2

[M+Na]+

408.26937

188.1

[M-H]-

384.27287

190.0

[M+NH4]+

403.31397

199.5

[M+K]+

424.24331

187.9

[M+H-H2O]+

368.27741

181.1

[M+HCOO]-

430.27835

209.6

[M+CH3COO]-

444.29400

236.7

[M+Na-2H]-

406.25482

184.3

[M]+

385.27960

183.1

[M]-

385.28070

183.1

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

Hb-19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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