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 303.1
[M+Na]+ 909.55007 314.2
[M-H]- 885.55357 305.3
[M+NH4]+ 904.59467 307.2
[M+K]+ 925.52401 306.4
[M+H-H2O]+ 869.55811 282.3
[M+HCOO]- 931.55905 307.2
[M+CH3COO]- 945.57470 309.0
[M+Na-2H]- 907.53552 295.9
[M]+ 886.56030 329.1
[M]- 886.56140 329.1
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.