CID 137139714

(31r)-8-ethyl-71-12-methylbacteriochlorophyllide c

Structural Information

Molecular Formula
C34H38N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)[C@@H](C)O)C)N5)C)CCC(=O)O)C=C4O)C)CO
InChI
InChI=1S/C34H38N4O5/c1-7-19-22(13-39)25-12-26-29(18(6)40)16(4)32(37-26)17(5)31-14(2)20(8-9-28(42)43)33(38-31)21-10-27(41)30-15(3)23(36-34(21)30)11-24(19)35-25/h10-12,14,18,20,36,38-41H,7-9,13H2,1-6H3,(H,42,43)/t14-,18+,20-/m0/s1
InChIKey
ZNPVMBKAEUCELH-QMIHWGKISA-N
Compound name
3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21,26-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

582.28424 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29152 242.8
[M+Na]+ 605.27346 251.0
[M+NH4]+ 600.31806 245.8
[M+K]+ 621.24740 256.0
[M-H]- 581.27696 239.6
[M+Na-2H]- 603.25891 233.6
[M]+ 582.28369 242.6
[M]- 582.28479 242.6
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.