CID 135926569

71-hydroxychlorophyll a

Structural Information

Molecular Formula
C55H74N4O6
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)CO
InChI
InChI=1S/C55H74N4O6/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/h12,25,27-29,31-33,36,40,58-60,62H,1,13-24,26,30H2,2-11H3/b34-25+,43-27?,45-29?,46-28?,52-50?/t32-,33-,36+,40+/m1/s1
InChIKey
SLIMQMHGEPEUIF-BQJDDQMYSA-N
Compound name
methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12-(hydroxymethyl)-17,21,26-trimethyl-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

886.56085 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.56813 307.1
[M+Na]+ 909.55007 314.4
[M+NH4]+ 904.59467 310.6
[M+K]+ 925.52401 309.4
[M-H]- 885.55357 307.3
[M+Na-2H]- 907.53552 301.8
[M]+ 886.56030 309.7
[M]- 886.56140 309.7
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.