CID 135887858

71-hydroxychlorophyllide a

Structural Information

Molecular Formula
C35H36N4O6
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)O)C(=C4O)C(=O)OC)C)CO
InChI
InChI=1S/C35H36N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-13,16,20,38-40,43H,1,8-10,14H2,2-6H3,(H,41,42)/t16-,20-/m0/s1
InChIKey
GDJUGPMLNWIKLF-JXFKEZNVSA-N
Compound name
3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12-(hydroxymethyl)-3-methoxycarbonyl-17,21,26-trimethyl-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-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.2635 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.27078 243.6
[M+Na]+ 631.25272 249.9
[M-H]- 607.25622 241.7
[M+NH4]+ 626.29732 252.0
[M+K]+ 647.22666 247.3
[M+H-H2O]+ 591.26076 247.1
[M+HCOO]- 653.26170 248.5
[M+CH3COO]- 667.27735 247.1
[M+Na-2H]- 629.23817 248.1
[M]+ 608.26295 254.6
[M]- 608.26405 254.6
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.