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 246.6
[M+Na]+ 619.25272 253.9
[M-H]- 595.25622 243.2
[M+NH4]+ 614.29732 252.7
[M+K]+ 635.22666 250.1
[M+H-H2O]+ 579.26076 248.6
[M+HCOO]- 641.26170 251.8
[M+CH3COO]- 655.27735 250.0
[M+Na-2H]- 617.23817 236.2
[M]+ 596.26295 256.0
[M]- 596.26405 256.0
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.