CID 146683893

Chlorophyll f

Structural Information

Molecular Formula
C55H72N4O6
SMILES
CCC1=C(C2=CC3=C(C(=CO)C(=N3)C=C4[C@H]([C@@H](C(=C5[C@H](C(=O)C6=C(C(=CC1=N2)N=C56)C)C(=O)OC)N4)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C=C)C
InChI
InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4/h13,25,27-33,36,40,51,58,60H,2,12,14-24,26H2,1,3-11H3/t32?,33?,36-,40-,51+/m0/s1
InChIKey
WHZBKNZRKMRWCC-GMICPLJOSA-N
Compound name
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-17-(hydroxymethylidene)-12,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15,18(24),19-decaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

0
Patents

884.54517 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.55245 302.2
[M+Na]+ 907.53439 312.2
[M-H]- 883.53789 304.1
[M+NH4]+ 902.57899 305.8
[M+K]+ 923.50833 304.2
[M+H-H2O]+ 867.54243 281.4
[M+HCOO]- 929.54337 305.8
[M+CH3COO]- 943.55902 306.9
[M+Na-2H]- 905.51984 294.9
[M]+ 884.54462 325.5
[M]- 884.54572 325.5
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.