PubChemLite - 23815-91-0 (C16H28N6O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)O

InChI

InChI=1S/C16H28N6O4/c17-10(4-1-7-20-16(18)19)13(23)21-8-2-5-11(21)14(24)22-9-3-6-12(22)15(25)26/h10-12H,1-9,17H2,(H,25,26)(H4,18,19,20)/t10-,11-,12-/m0/s1

InChIKey

YCYXHLZRUSJITQ-SRVKXCTJSA-N

Compound name

(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic 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]+	369.22448	186.2
[M+Na]+	391.20642	185.0
[M-H]-	367.20992	188.1
[M+NH4]+	386.25102	196.3
[M+K]+	407.18036	184.7
[M+H-H2O]+	351.21446	177.0
[M+HCOO]-	413.21540	202.0
[M+CH3COO]-	427.23105	224.7
[M+Na-2H]-	389.19187	178.0
[M]+	368.21665	177.5
[M]-	368.21775	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22448

186.2

[M+Na]+

391.20642

185.0

[M-H]-

367.20992

188.1

[M+NH4]+

386.25102

196.3

[M+K]+

407.18036

184.7

[M+H-H2O]+

351.21446

177.0

[M+HCOO]-

413.21540

202.0

[M+CH3COO]-

427.23105

224.7

[M+Na-2H]-

389.19187

178.0

[M]+

368.21665

177.5

[M]-

368.21775

177.5

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

23815-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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