PubChemLite - Dpc-a74975-29 (C25H26ClN7O2S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)Cl)N=C(S2)NC(=O)NC3=NC=C(C=C3)C4=CC=C(C=C4)NC(=O)C(CCCCN)N

InChI

InChI=1S/C25H26ClN7O2S/c26-18-4-3-6-20-22(18)32-25(36-20)33-24(35)31-21-12-9-16(14-29-21)15-7-10-17(11-8-15)30-23(34)19(28)5-1-2-13-27/h3-4,6-12,14,19H,1-2,5,13,27-28H2,(H,30,34)(H2,29,31,32,33,35)

InChIKey

XVCLPPQWUOGNAB-UHFFFAOYSA-N

Compound name

2,6-diamino-N-[4-[6-[(4-chloro-1,3-benzothiazol-2-yl)carbamoylamino]pyridin-3-yl]phenyl]hexanamide

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]+	524.16298	216.5
[M+Na]+	546.14492	221.2
[M-H]-	522.14842	223.9
[M+NH4]+	541.18952	221.8
[M+K]+	562.11886	213.9
[M+H-H2O]+	506.15296	207.0
[M+HCOO]-	568.15390	230.1
[M+CH3COO]-	582.16955	222.7
[M+Na-2H]-	544.13037	218.1
[M]+	523.15515	219.9
[M]-	523.15625	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.16298

216.5

[M+Na]+

546.14492

221.2

[M-H]-

522.14842

223.9

[M+NH4]+

541.18952

221.8

[M+K]+

562.11886

213.9

[M+H-H2O]+

506.15296

207.0

[M+HCOO]-

568.15390

230.1

[M+CH3COO]-

582.16955

222.7

[M+Na-2H]-

544.13037

218.1

[M]+

523.15515

219.9

[M]-

523.15625

219.9

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

Dpc-a74975-29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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