CID 135466950

(10s)-hydroxypheophytin a

Structural Information

Molecular Formula
C55H74N4O6
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C4=N3)(C(=O)OC)O)O)C)C
InChI
InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58,61,63H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,51-50?/t32?,33?,37-,41-,55-/m0/s1
InChIKey
ANULOQJFHWWWDL-SNCLFZHOSA-N
Compound name
methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-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-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

886.56085 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.56813 299.2
[M+Na]+ 909.55007 310.4
[M-H]- 885.55357 301.7
[M+NH4]+ 904.59467 303.3
[M+K]+ 925.52401 301.0
[M+H-H2O]+ 869.55811 278.7
[M+HCOO]- 931.55905 303.4
[M+CH3COO]- 945.57470 305.5
[M+Na-2H]- 907.53552 292.9
[M]+ 886.56030 324.3
[M]- 886.56140 324.3
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