PubChemLite - 283609-79-0 (C21H42N6O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N)N

InChI

InChI=1S/C21H42N6O5/c1-12(2)9-14(23)19(30)27-17(11-28)21(32)25-15(7-5-6-8-22)20(31)26-16(18(24)29)10-13(3)4/h12-17,28H,5-11,22-23H2,1-4H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)/t14-,15-,16-,17-/m0/s1

InChIKey

YOKXDNNIFSAXBY-QAETUUGQSA-N

Compound name

(2S)-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide

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]+	459.32894	205.5
[M+Na]+	481.31088	221.6
[M-H]-	457.31438	219.0
[M+NH4]+	476.35548	210.2
[M+K]+	497.28482	214.3
[M+H-H2O]+	441.31892	203.8
[M+HCOO]-	503.31986	184.8
[M+CH3COO]-	517.33551	253.8
[M+Na-2H]-	479.29633	199.6
[M]+	458.32111	188.9
[M]-	458.32221	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.32894

205.5

[M+Na]+

481.31088

221.6

[M-H]-

457.31438

219.0

[M+NH4]+

476.35548

210.2

[M+K]+

497.28482

214.3

[M+H-H2O]+

441.31892

203.8

[M+HCOO]-

503.31986

184.8

[M+CH3COO]-

517.33551

253.8

[M+Na-2H]-

479.29633

199.6

[M]+

458.32111

188.9

[M]-

458.32221

188.9

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

283609-79-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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