PubChemLite - 100511-49-7 (C21H37N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCCC(=O)N[C@@H](CO)C(=O)NCCCCNCCCN)N=C(N)N

InChI

InChI=1S/C21H37N7O3/c22-11-4-13-25-12-1-2-14-26-20(31)18(15-29)28-19(30)6-3-5-16-7-9-17(10-8-16)27-21(23)24/h7-10,18,25,29H,1-6,11-15,22H2,(H,26,31)(H,28,30)(H4,23,24,27)/t18-/m0/s1

InChIKey

XERMVRJWJCKFMG-SFHVURJKSA-N

Compound name

N-[(2S)-1-[4-(3-aminopropylamino)butylamino]-3-hydroxy-1-oxopropan-2-yl]-4-[4-(diaminomethylideneamino)phenyl]butanamide

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]+	436.30306	203.3
[M+Na]+	458.28500	200.2
[M-H]-	434.28850	203.6
[M+NH4]+	453.32960	209.3
[M+K]+	474.25894	198.7
[M+H-H2O]+	418.29304	192.3
[M+HCOO]-	480.29398	226.1
[M+CH3COO]-	494.30963	249.4
[M+Na-2H]-	456.27045	200.1
[M]+	435.29523	198.9
[M]-	435.29633	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.30306

203.3

[M+Na]+

458.28500

200.2

[M-H]-

434.28850

203.6

[M+NH4]+

453.32960

209.3

[M+K]+

474.25894

198.7

[M+H-H2O]+

418.29304

192.3

[M+HCOO]-

480.29398

226.1

[M+CH3COO]-

494.30963

249.4

[M+Na-2H]-

456.27045

200.1

[M]+

435.29523

198.9

[M]-

435.29633

198.9

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

100511-49-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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