CID 5360596

Chlorin e6

Structural Information

Molecular Formula
C34H36N4O6
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C
InChI
InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)
InChIKey
OYINILBBZAQBEV-UHFFFAOYSA-N
Compound name
18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1312
References

12991
Patents

596.2635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.27078 246.7
[M+Na]+ 619.25272 255.3
[M+NH4]+ 614.29732 247.6
[M+K]+ 635.22666 258.8
[M-H]- 595.25622 242.4
[M+Na-2H]- 617.23817 238.6
[M]+ 596.26295 246.1
[M]- 596.26405 246.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe