PubChemLite - 2-oxiranecarboxylic acid, 3-[[[1-[3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-7-yl]-1h-pyrazol-3-yl]amino]carbonyl]- (C28H25N7O8)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)NC(=O)C6C(O6)C(=O)O

InChI

InChI=1S/C28H25N7O8/c1-42-17-14-30-24(35-8-7-18(32-35)31-25(37)22-23(43-22)28(40)41)20-19(17)16(13-29-20)21(36)27(39)34-11-9-33(10-12-34)26(38)15-5-3-2-4-6-15/h2-8,13-14,22-23,29H,9-12H2,1H3,(H,40,41)(H,31,32,37)

InChIKey

UCPXLHFWMSNIOG-UHFFFAOYSA-N

Compound name

3-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]carbamoyl]oxirane-2-carboxylic 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]+	588.18373	230.3
[M+Na]+	610.16567	234.5
[M-H]-	586.16917	238.8
[M+NH4]+	605.21027	221.5
[M+K]+	626.13961	229.2
[M+H-H2O]+	570.17371	221.6
[M+HCOO]-	632.17465	237.9
[M+CH3COO]-	646.19030	233.4
[M+Na-2H]-	608.15112	223.9
[M]+	587.17590	233.7
[M]-	587.17700	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.18373

230.3

[M+Na]+

610.16567

234.5

[M-H]-

586.16917

238.8

[M+NH4]+

605.21027

221.5

[M+K]+

626.13961

229.2

[M+H-H2O]+

570.17371

221.6

[M+HCOO]-

632.17465

237.9

[M+CH3COO]-

646.19030

233.4

[M+Na-2H]-

608.15112

223.9

[M]+

587.17590

233.7

[M]-

587.17700

233.7

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

2-oxiranecarboxylic acid, 3-[[[1-[3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-methoxy-1h-pyrrolo[2,3-c]pyridin-7-yl]-1h-pyrazol-3-yl]amino]carbonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe