PubChemLite - Nsc728479 (C27H29BrN6O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCCC5

InChI

InChI=1S/C27H29BrN6O4/c1-36-21-11-16(12-22(37-2)24(21)38-3)10-17-14-30-27(32-25(17)29)31-23-19-13-18(28)6-7-20(19)34(26(23)35)15-33-8-4-5-9-33/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H2,29,30,32)/b31-23-

InChIKey

PPJFUDYQYPPLCS-SXBRIOAWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-(pyrrolidin-1-ylmethyl)indol-2-one

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]+	581.15068	229.4
[M+Na]+	603.13262	238.2
[M-H]-	579.13612	241.7
[M+NH4]+	598.17722	236.0
[M+K]+	619.10656	226.2
[M+H-H2O]+	563.14066	223.9
[M+HCOO]-	625.14160	244.8
[M+CH3COO]-	639.15725	237.7
[M+Na-2H]-	601.11807	225.5
[M]+	580.14285	250.6
[M]-	580.14395	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15068

229.4

[M+Na]+

603.13262

238.2

[M-H]-

579.13612

241.7

[M+NH4]+

598.17722

236.0

[M+K]+

619.10656

226.2

[M+H-H2O]+

563.14066

223.9

[M+HCOO]-

625.14160

244.8

[M+CH3COO]-

639.15725

237.7

[M+Na-2H]-

601.11807

225.5

[M]+

580.14285

250.6

[M]-

580.14395

250.6

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

Nsc728479

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe