PubChemLite - Schembl12752473 (C29H26N4O6)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])CC3)OC

InChI

InChI=1S/C29H26N4O6/c1-38-23-17-31-28(39-2)26-25(23)22(16-30-26)27(34)29(35)32-13-11-19(12-14-32)24(18-7-4-3-5-8-18)20-9-6-10-21(15-20)33(36)37/h3-10,15-17,30H,11-14H2,1-2H3

InChIKey

FUDULCYMULPENJ-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(3-nitrophenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

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]+	527.19252	222.3
[M+Na]+	549.17446	223.0
[M-H]-	525.17796	230.1
[M+NH4]+	544.21906	222.7
[M+K]+	565.14840	213.6
[M+H-H2O]+	509.18250	213.5
[M+HCOO]-	571.18344	234.4
[M+CH3COO]-	585.19909	237.0
[M+Na-2H]-	547.15991	221.8
[M]+	526.18469	218.6
[M]-	526.18579	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19252

222.3

[M+Na]+

549.17446

223.0

[M-H]-

525.17796

230.1

[M+NH4]+

544.21906

222.7

[M+K]+

565.14840

213.6

[M+H-H2O]+

509.18250

213.5

[M+HCOO]-

571.18344

234.4

[M+CH3COO]-

585.19909

237.0

[M+Na-2H]-

547.15991

221.8

[M]+

526.18469

218.6

[M]-

526.18579

218.6

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

Schembl12752473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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