CID 137139721

3v[p,e]-bacteriochlorophyllide d

Structural Information

Molecular Formula
C35H38N4O3
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C=C4O)CC)C
InChI
InChI=1S/C35H38N4O3/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26/h8,13-16,19,23,38-40H,2,7,9-12H2,1,3-6H3,(H,41,42)/t19-,23-/m0/s1
InChIKey
NQSZUSOJXPEBBY-CVDCTZTESA-N
Compound name
3-[(21S,22S)-16-ethenyl-26-ethyl-4-hydroxy-12,17,21-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

2
References

0
Patents

562.2944 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.30168 237.1
[M+Na]+ 585.28362 245.1
[M-H]- 561.28712 235.8
[M+NH4]+ 580.32822 248.4
[M+K]+ 601.25756 239.8
[M+H-H2O]+ 545.29166 239.0
[M+HCOO]- 607.29260 244.2
[M+CH3COO]- 621.30825 241.7
[M+Na-2H]- 583.26907 225.7
[M]+ 562.29385 246.8
[M]- 562.29495 246.8
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.