PubChemLite - 159857-79-1 (C18H29N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N

InChI

InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1

InChIKey

VEGGTWZUZGZKHY-GJZGRUSLSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

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]+	380.22923	193.6
[M+Na]+	402.21117	192.4
[M-H]-	378.21467	193.7
[M+NH4]+	397.25577	201.9
[M+K]+	418.18511	192.1
[M+H-H2O]+	362.21921	184.4
[M+HCOO]-	424.22015	212.8
[M+CH3COO]-	438.23580	232.2
[M+Na-2H]-	400.19662	188.5
[M]+	379.22140	188.9
[M]-	379.22250	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.22923

193.6

[M+Na]+

402.21117

192.4

[M-H]-

378.21467

193.7

[M+NH4]+

397.25577

201.9

[M+K]+

418.18511

192.1

[M+H-H2O]+

362.21921

184.4

[M+HCOO]-

424.22015

212.8

[M+CH3COO]-

438.23580

232.2

[M+Na-2H]-

400.19662

188.5

[M]+

379.22140

188.9

[M]-

379.22250

188.9

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

159857-79-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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