CID 137139680

12-ethyl-8-propylbacteriochlorophyllide e

Structural Information

Molecular Formula
C36H40N4O5
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)C(C)O)C)N5)C)CCC(=O)O)C=C4O)CC)C=O
InChI
InChI=1S/C36H40N4O5/c1-7-9-22-24(15-41)27-14-28-31(19(6)42)17(4)34(39-28)18(5)33-16(3)21(10-11-30(44)45)35(40-33)23-12-29(43)32-20(8-2)25(38-36(23)32)13-26(22)37-27/h12-16,19,21,38,40,42-43H,7-11H2,1-6H3,(H,44,45)/t16-,19?,21-/m0/s1
InChIKey
URYHBRGNLUXGIP-NUOXSBERSA-N
Compound name
3-[(21S,22S)-26-ethyl-12-formyl-4-hydroxy-16-(1-hydroxyethyl)-17,19,21-trimethyl-11-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-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

608.29987 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.30715 250.0
[M+Na]+ 631.28909 258.4
[M+NH4]+ 626.33369 252.7
[M+K]+ 647.26303 262.6
[M-H]- 607.29259 247.0
[M+Na-2H]- 629.27454 240.8
[M]+ 608.29932 249.9
[M]- 608.30042 249.9
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.