CID 135886629

Chlorophyll a (phytol)

Structural Information

Molecular Formula
C55H74N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C4O)C(=O)OC)C)C
InChI
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58-59,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+/m1/s1
InChIKey
MWTDEAZFRGFSDX-OCSVBZQASA-N
Compound name
methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-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-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

870.5659 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.573176 301.5
[M+Na]+ 893.555118 313.1
[M-H]- 869.558624 304.1
[M+NH4]+ 888.599723 305.9
[M+K]+ 909.529058 304.6
[M+H-H2O]+ 853.563160 280.9
[M+HCOO]- 915.564101 305.9
[M+CH3COO]- 929.579751 303.9
[M+Na-2H]- 891.540566 294.7
[M]+ 870.56535142 328.4
[M]- 870.56644858 328.4
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.