PubChemLite - Chembl3325624 (C22H37N5O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)C(CCC1=CC=C(C=C1)O)O

InChI

InChI=1S/C22H37N5O5/c1-3-14(2)19(21(32)26-16(13-28)5-4-12-25-22(23)24)27-20(31)18(30)11-8-15-6-9-17(29)10-7-15/h6-7,9-10,14,16,18-19,28-30H,3-5,8,11-13H2,1-2H3,(H,26,32)(H,27,31)(H4,23,24,25)/t14-,16-,18?,19-/m0/s1

InChIKey

NFEXMBMBZZNYQK-JEWWICQWSA-N

Compound name

(2S,3S)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide

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]+	452.28676	212.6
[M+Na]+	474.26870	208.8
[M-H]-	450.27220	210.6
[M+NH4]+	469.31330	217.1
[M+K]+	490.24264	208.7
[M+H-H2O]+	434.27674	203.0
[M+HCOO]-	496.27768	228.3
[M+CH3COO]-	510.29333	245.1
[M+Na-2H]-	472.25415	204.3
[M]+	451.27893	208.3
[M]-	451.28003	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.28676

212.6

[M+Na]+

474.26870

208.8

[M-H]-

450.27220

210.6

[M+NH4]+

469.31330

217.1

[M+K]+

490.24264

208.7

[M+H-H2O]+

434.27674

203.0

[M+HCOO]-

496.27768

228.3

[M+CH3COO]-

510.29333

245.1

[M+Na-2H]-

472.25415

204.3

[M]+

451.27893

208.3

[M]-

451.28003

208.3

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

Chembl3325624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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