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]+ 583.291516 239.0
[M+Na]+ 605.273458 245.4
[M-H]- 581.276964 236.2
[M+NH4]+ 600.318063 248.2
[M+K]+ 621.247398 242.6
[M+H-H2O]+ 565.281500 242.8
[M+HCOO]- 627.282441 242.7
[M+CH3COO]- 641.298091 242.6
[M+Na-2H]- 603.258906 227.5
[M]+ 582.28369142 248.5
[M]- 582.28478858 248.5
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.