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

148
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 243.1
[M+Na]+ 629.23708 249.3
[M-H]- 605.24058 242.3
[M+NH4]+ 624.28168 252.5
[M+K]+ 645.21102 246.2
[M+H-H2O]+ 589.24512 246.3
[M+HCOO]- 651.24606 248.4
[M+CH3COO]- 665.26171 246.9
[M+Na-2H]- 627.22253 230.6
[M]+ 606.24731 253.1
[M]- 606.24841 253.1
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

patents stripe