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
2
Annotation Hits

111
References

707
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 301.3
[M+Na]+ 895.53439 311.4
[M-H]- 871.53789 303.1
[M+NH4]+ 890.57899 304.9
[M+K]+ 911.50833 303.5
[M+H-H2O]+ 855.54243 280.6
[M+HCOO]- 917.54337 304.9
[M+CH3COO]- 931.55902 305.0
[M+Na-2H]- 893.51984 294.0
[M]+ 872.54462 324.6
[M]- 872.54572 324.6
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

patents stripe