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 240.7
[M+Na]+ 585.28362 250.7
[M+NH4]+ 580.32822 245.0
[M+K]+ 601.25756 252.9
[M-H]- 561.28712 238.8
[M+Na-2H]- 583.26907 233.1
[M]+ 562.29385 241.3
[M]- 562.29495 241.3
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.