CID 135445698

Pheophytin b

Structural Information

Molecular Formula
C55H72N4O6
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)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C
InChI
InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(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)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30?,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1
InChIKey
AMVFDCTXPYHACR-MTHMESFZSA-N
Compound name
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

762
References

653
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 306.1
[M+Na]+ 907.53439 312.9
[M+NH4]+ 902.57899 309.2
[M+K]+ 923.50833 308.2
[M-H]- 883.53789 305.9
[M+Na-2H]- 905.51984 301.1
[M]+ 884.54462 308.3
[M]- 884.54572 308.3
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

patents stripe