PubChemLite - 522592-21-8 (C31H28N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C4=C(C=CC5=C4N=CC=C5)C=C3)C(=O)OC(C)C)C(=O)OC(C)C

InChI

InChI=1S/C31H28N2O5/c1-17(2)37-30(35)24-23-15-14-21-13-12-20-7-6-16-32-26(20)27(21)33(23)28(25(24)31(36)38-18(3)4)29(34)22-10-8-19(5)9-11-22/h6-18H,1-5H3

InChIKey

ZRALUZXKZLCOHU-UHFFFAOYSA-N

Compound name

dipropan-2-yl 11-(4-methylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

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]+	509.20711	226.0
[M+Na]+	531.18905	233.2
[M-H]-	507.19255	233.4
[M+NH4]+	526.23365	233.7
[M+K]+	547.16299	228.8
[M+H-H2O]+	491.19709	215.2
[M+HCOO]-	553.19803	239.9
[M+CH3COO]-	567.21368	248.2
[M+Na-2H]-	529.17450	223.5
[M]+	508.19928	234.9
[M]-	508.20038	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20711

226.0

[M+Na]+

531.18905

233.2

[M-H]-

507.19255

233.4

[M+NH4]+

526.23365

233.7

[M+K]+

547.16299

228.8

[M+H-H2O]+

491.19709

215.2

[M+HCOO]-

553.19803

239.9

[M+CH3COO]-

567.21368

248.2

[M+Na-2H]-

529.17450

223.5

[M]+

508.19928

234.9

[M]-

508.20038

234.9

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

522592-21-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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