CID 3580

Ns00073789

Structural Information

Molecular Formula
C34H38N4O4
SMILES
CC=C1C(=C2C=C3C(=CC)C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)C
InChI
InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-38H,9-12H2,1-6H3,(H,39,40)(H,41,42)
InChIKey
WPVGKSBEZSOQJZ-UHFFFAOYSA-N
Compound name
3-[18-(2-carboxyethyl)-8,13-di(ethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2893 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29658 242.8
[M+Na]+ 589.27852 252.2
[M-H]- 565.28202 238.9
[M+NH4]+ 584.32312 250.1
[M+K]+ 605.25246 245.3
[M+H-H2O]+ 549.28656 244.0
[M+HCOO]- 611.28750 250.2
[M+CH3COO]- 625.30315 246.8
[M+Na-2H]- 587.26397 234.1
[M]+ 566.28875 250.8
[M]- 566.28985 250.8
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.