PubChemLite - Yw3-56 (C27H32ClN5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C27H32ClN5O2/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)/t24-/m0/s1

InChIKey

LJJCYRVBDASIDX-DEOSSOPVSA-N

Compound name

N-[(2S)-5-[(1-amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide

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]+	494.23174	222.9
[M+Na]+	516.21368	223.4
[M-H]-	492.21718	230.5
[M+NH4]+	511.25828	230.5
[M+K]+	532.18762	219.2
[M+H-H2O]+	476.22172	212.6
[M+HCOO]-	538.22266	241.4
[M+CH3COO]-	552.23831	257.7
[M+Na-2H]-	514.19913	222.1
[M]+	493.22391	225.4
[M]-	493.22501	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23174

222.9

[M+Na]+

516.21368

223.4

[M-H]-

492.21718

230.5

[M+NH4]+

511.25828

230.5

[M+K]+

532.18762

219.2

[M+H-H2O]+

476.22172

212.6

[M+HCOO]-

538.22266

241.4

[M+CH3COO]-

552.23831

257.7

[M+Na-2H]-

514.19913

222.1

[M]+

493.22391

225.4

[M]-

493.22501

225.4

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

Yw3-56

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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