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 246.4
[M+Na]+ 631.28909 252.5
[M-H]- 607.29259 244.3
[M+NH4]+ 626.33369 255.0
[M+K]+ 647.26303 249.3
[M+H-H2O]+ 591.29713 249.6
[M+HCOO]- 653.29807 250.8
[M+CH3COO]- 667.31372 249.7
[M+Na-2H]- 629.27454 234.1
[M]+ 608.29932 257.0
[M]- 608.30042 257.0
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.