PubChemLite - Chembl251481 (C25H34N6O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=CC=C2

InChI

InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t17-,20+,21+/m1/s1

InChIKey

HDGWGGCPTVXRNA-QMMLZNLJSA-N

Compound name

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic 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]+	483.27144	216.6
[M+Na]+	505.25338	211.8
[M-H]-	481.25688	219.9
[M+NH4]+	500.29798	219.9
[M+K]+	521.22732	211.3
[M+H-H2O]+	465.26142	205.3
[M+HCOO]-	527.26236	236.5
[M+CH3COO]-	541.27801	254.9
[M+Na-2H]-	503.23883	212.3
[M]+	482.26361	211.5
[M]-	482.26471	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.27144

216.6

[M+Na]+

505.25338

211.8

[M-H]-

481.25688

219.9

[M+NH4]+

500.29798

219.9

[M+K]+

521.22732

211.3

[M+H-H2O]+

465.26142

205.3

[M+HCOO]-

527.26236

236.5

[M+CH3COO]-

541.27801

254.9

[M+Na-2H]-

503.23883

212.3

[M]+

482.26361

211.5

[M]-

482.26471

211.5

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

Chembl251481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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