CID 3582

Dihydro-heme d1

Structural Information

Molecular Formula
C34H34N4O10
SMILES
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1N2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C34H34N4O10/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21/h9-12,35-36H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKey
ZAKGXCNMJBQQNZ-UHFFFAOYSA-N
Compound name
3-[18-(2-carboxyethyl)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,12-dioxo-21,24-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

658.2275 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.23478 242.9
[M+Na]+ 681.21672 251.9
[M-H]- 657.22022 241.8
[M+NH4]+ 676.26132 245.2
[M+K]+ 697.19066 242.4
[M+H-H2O]+ 641.22476 221.5
[M+HCOO]- 703.22570 246.6
[M+CH3COO]- 717.24135 250.1
[M+Na-2H]- 679.20217 234.6
[M]+ 658.22695 259.6
[M]- 658.22805 259.6
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

No patent data available for this compound.