CID 159885

Pheophorbide b

Structural Information

Molecular Formula
C35H34N4O6
SMILES
CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI
InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,38,40H,1,8-10H2,2-6H3,(H,41,42)/t16-,20-,31+/m0/s1
InChIKey
KZTYPOGXRFTJBN-UFPZPJHESA-N
Compound name
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

54
Patents

606.24786 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25514 246.8
[M+Na]+ 629.23708 254.3
[M+NH4]+ 624.28168 248.9
[M+K]+ 645.21102 258.9
[M-H]- 605.24058 243.1
[M+Na-2H]- 627.22253 236.9
[M]+ 606.24731 246.2
[M]- 606.24841 246.2
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.