PubChemLite - 117830-79-2 (C21H36N8O6)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)/t12-,13-,14-,15-/m0/s1

InChIKey

ITZMJCSORYKOSI-AJNGGQMLSA-N

Compound name

(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]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]+	497.28308	211.9
[M+Na]+	519.26502	206.2
[M-H]-	495.26852	213.7
[M+NH4]+	514.30962	215.8
[M+K]+	535.23896	208.8
[M+H-H2O]+	479.27306	202.2
[M+HCOO]-	541.27400	226.1
[M+CH3COO]-	555.28965	255.3
[M+Na-2H]-	517.25047	242.3
[M]+	496.27525	203.2
[M]-	496.27635	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.28308

211.9

[M+Na]+

519.26502

206.2

[M-H]-

495.26852

213.7

[M+NH4]+

514.30962

215.8

[M+K]+

535.23896

208.8

[M+H-H2O]+

479.27306

202.2

[M+HCOO]-

541.27400

226.1

[M+CH3COO]-

555.28965

255.3

[M+Na-2H]-

517.25047

242.3

[M]+

496.27525

203.2

[M]-

496.27635

203.2

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

117830-79-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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