CID 161456

Pyropheophorbide a

Structural Information

Molecular Formula
C33H34N4O3
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C
InChI
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/t17-,21-/m0/s1
InChIKey
FDKRLXBXYZKWRZ-UWJYYQICSA-N
Compound name
3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

127
References

1175
Patents

534.26306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.27034 229.5
[M+Na]+ 557.25228 238.0
[M-H]- 533.25578 229.0
[M+NH4]+ 552.29688 242.3
[M+K]+ 573.22622 233.4
[M+H-H2O]+ 517.26032 231.3
[M+HCOO]- 579.26126 237.3
[M+CH3COO]- 593.27691 235.0
[M+Na-2H]- 555.23773 218.3
[M]+ 534.26251 238.8
[M]- 534.26361 238.8
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.