CID 135410868

Chlorophyll d

Structural Information

Molecular Formula
C54H72N4O6
SMILES
CCC1=C(C2=CC3=NC(=C(C3=CO)C)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)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C54H72N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h24,26-32,35,39,50,57,59H,12-23,25H2,1-11H3/b33-24+,40-29?,42-27?,43-26?,44-28?,51-49?/t31-,32-,35+,39+,50-/m1/s1
InChIKey
UBESZNCSUBYJLO-GQTGEKFLSA-N
Compound name
methyl (3R,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-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(25),11,13,15(24),17,19-decaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

112
References

554
Patents

872.54517 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.55245 304.4
[M+Na]+ 895.53439 311.3
[M+NH4]+ 890.57899 307.6
[M+K]+ 911.50833 306.6
[M-H]- 871.53789 304.2
[M+Na-2H]- 893.51984 299.3
[M]+ 872.54462 306.6
[M]- 872.54572 306.6
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.