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 239.0
[M+Na]+ 605.27346 245.4
[M-H]- 581.27696 236.2
[M+NH4]+ 600.31806 248.2
[M+K]+ 621.24740 242.6
[M+H-H2O]+ 565.28150 242.8
[M+HCOO]- 627.28244 242.7
[M+CH3COO]- 641.29809 242.6
[M+Na-2H]- 603.25891 227.5
[M]+ 582.28369 248.5
[M]- 582.28479 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.