PubChemLite - Biliverdin dimethyl ester (C35H38N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)OC)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)OC

InChI

InChI=1S/C35H38N4O6/c1-9-22-21(6)34(42)39-29(22)16-27-20(5)25(12-14-33(41)45-8)31(37-27)17-30-24(11-13-32(40)44-7)19(4)26(36-30)15-28-18(3)23(10-2)35(43)38-28/h9-10,15-17,36-37H,1-2,11-14H2,3-8H3,(H,39,42)

InChIKey

JOYVAVFUXFUFHN-UHFFFAOYSA-N

Compound name

methyl 3-[2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

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]+	611.28638	248.2
[M+Na]+	633.26832	255.3
[M-H]-	609.27182	256.3
[M+NH4]+	628.31292	251.4
[M+K]+	649.24226	246.7
[M+H-H2O]+	593.27636	241.9
[M+HCOO]-	655.27730	261.9
[M+CH3COO]-	669.29295	259.1
[M+Na-2H]-	631.25377	229.9
[M]+	610.27855	254.4
[M]-	610.27965	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.28638

248.2

[M+Na]+

633.26832

255.3

[M-H]-

609.27182

256.3

[M+NH4]+

628.31292

251.4

[M+K]+

649.24226

246.7

[M+H-H2O]+

593.27636

241.9

[M+HCOO]-

655.27730

261.9

[M+CH3COO]-

669.29295

259.1

[M+Na-2H]-

631.25377

229.9

[M]+

610.27855

254.4

[M]-

610.27965

254.4

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

Biliverdin dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe