CID 6337466

72984-37-3

Structural Information

Molecular Formula
C34H36N4O6
SMILES
CCC1=C2C=C3C(=C(C(=N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C=C
InChI
InChI=1S/C34H36N4O6/c1-7-19-17(5)25-12-23-15(3)16(4)24(35-23)13-26-18(6)21(9-10-29(39)40)32(37-26)22(11-30(41)42)33-31(34(43)44)20(8-2)28(38-33)14-27(19)36-25/h8,12-14,18,21,35-36H,2,7,9-11H2,1,3-6H3,(H,39,40)(H,41,42)(H,43,44)/t18-,21-/m0/s1
InChIKey
ANVYUTZYUBPNEB-RXVVDRJESA-N
Compound name
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-3-ethenyl-7-ethyl-8,12,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.