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]+ 597.270776 246.6
[M+Na]+ 619.252718 253.9
[M-H]- 595.256224 243.2
[M+NH4]+ 614.297323 252.7
[M+K]+ 635.226658 250.1
[M+H-H2O]+ 579.260760 248.6
[M+HCOO]- 641.261701 251.8
[M+CH3COO]- 655.277351 250.0
[M+Na-2H]- 617.238166 236.2
[M]+ 596.26295142 256.0
[M]- 596.26404858 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.