CID 9919309

Padeliporfin

Structural Information

Molecular Formula
C37H45N5O9S
SMILES
CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)OC)C(=O)NCCS(=O)(=O)O)C)C
InChI
InChI=1S/C37H45N5O9S/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25/h14-18,22-23,40,42H,8-13H2,1-7H3,(H,38,47)(H,44,45)(H,48,49,50)/t17-,18+,22-,23+/m1/s1
InChIKey
IKDNYFNBRFYHNO-FKKSXTGDSA-N
Compound name
3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-sulfoethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

35
References

207
Patents

735.2938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.30108 264.6
[M+Na]+ 758.28302 275.7
[M-H]- 734.28652 264.2
[M+NH4]+ 753.32762 268.1
[M+K]+ 774.25696 266.1
[M+H-H2O]+ 718.29106 243.7
[M+HCOO]- 780.29200 268.9
[M+CH3COO]- 794.30765 271.8
[M+Na-2H]- 756.26847 258.1
[M]+ 735.29325 288.6
[M]- 735.29435 288.6
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

No patent data available for this compound.