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 246.7
[M+Na]+ 633.30472 252.1
[M-H]- 609.30822 243.5
[M+NH4]+ 628.34932 254.8
[M+K]+ 649.27866 249.1
[M+H-H2O]+ 593.31276 250.2
[M+HCOO]- 655.31370 249.6
[M+CH3COO]- 669.32935 249.4
[M+Na-2H]- 631.29017 234.3
[M]+ 610.31495 256.6
[M]- 610.31605 256.6
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.