CID 189161

Biliverdin dimethyl ester

Structural Information

Molecular Formula
C35H38N4O6
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

compound 2d structure
1
Annotation Hits

0
References

70
Patents

610.2791 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28638 253.4
[M+Na]+ 633.26832 260.9
[M+NH4]+ 628.31292 251.4
[M+K]+ 649.24226 264.3
[M-H]- 609.27182 252.3
[M+Na-2H]- 631.25377 250.9
[M]+ 610.27855 253.3
[M]- 610.27965 253.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe