CID 137139716

3-acetyl-3-devinylchlorophyllide 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(=O)C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C
InChI
InChI=1S/C35H36N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-13,15,20,38-39,43H,8-10H2,1-7H3,(H,41,42)/t15-,20-/m0/s1
InChIKey
ZDQJJTRBLSCCFN-YWZLYKJASA-N
Compound name
3-[(21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-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

1
References

0
Patents

608.2635 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.270776 243.9
[M+Na]+ 631.252718 250.1
[M-H]- 607.256224 243.2
[M+NH4]+ 626.297323 252.8
[M+K]+ 647.226658 248.5
[M+H-H2O]+ 591.260760 247.6
[M+HCOO]- 653.261701 249.2
[M+CH3COO]- 667.277351 247.8
[M+Na-2H]- 629.238166 232.0
[M]+ 608.26295142 255.8
[M]- 608.26404858 255.8
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.