PubChemLite - Schembl2629232 (C27H26N6O6)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=C(N=C5)CCC(=O)O

InChI

InChI=1S/C27H26N6O6/c1-39-20-14-29-25(33-15-18(30-16-33)7-8-21(34)35)23-22(20)19(13-28-23)24(36)27(38)32-11-9-31(10-12-32)26(37)17-5-3-2-4-6-17/h2-6,13-16,28H,7-12H2,1H3,(H,34,35)

InChIKey

TVEROIUAJPCWSK-UHFFFAOYSA-N

Compound name

3-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]imidazol-4-yl]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]+	531.19868	218.8
[M+Na]+	553.18062	222.2
[M-H]-	529.18412	223.5
[M+NH4]+	548.22522	217.7
[M+K]+	569.15456	217.1
[M+H-H2O]+	513.18866	207.0
[M+HCOO]-	575.18960	226.2
[M+CH3COO]-	589.20525	222.9
[M+Na-2H]-	551.16607	212.7
[M]+	530.19085	218.9
[M]-	530.19195	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19868

218.8

[M+Na]+

553.18062

222.2

[M-H]-

529.18412

223.5

[M+NH4]+

548.22522

217.7

[M+K]+

569.15456

217.1

[M+H-H2O]+

513.18866

207.0

[M+HCOO]-

575.18960

226.2

[M+CH3COO]-

589.20525

222.9

[M+Na-2H]-

551.16607

212.7

[M]+

530.19085

218.9

[M]-

530.19195

218.9

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

Schembl2629232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe