CID 137139683

12-ethyl-71-hydroxy-8-propylbacteriochlorophyllide c

Structural Information

Molecular Formula
C36H42N4O5
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)CO
InChI
InChI=1S/C36H42N4O5/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/h12-14,16,19,21,38,40-43H,7-11,15H2,1-6H3,(H,44,45)/t16-,19?,21-/m0/s1
InChIKey
DQIYREVIALXTKJ-NUOXSBERSA-N
Compound name
3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12-(hydroxymethyl)-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

610.3155 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32278 250.6
[M+Na]+ 633.30472 258.4
[M+NH4]+ 628.34932 253.2
[M+K]+ 649.27866 263.0
[M-H]- 609.30822 247.4
[M+Na-2H]- 631.29017 240.9
[M]+ 610.31495 250.3
[M]- 610.31605 250.3
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.