CID 135887855

3-vinyl-bacteriochlorophyllide a

Structural Information

Molecular Formula
C35H38N4O5
SMILES
CC[C@@H]1[C@H](C2=CC3=NC(=CC4=NC(=C5C(=C(C6=C5NC(=C6C)C=C1N2)O)C(=O)OC)[C@H]([C@@H]4C)CCC(=O)O)C(=C3C=C)C)C
InChI
InChI=1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16-17,20-21,37,39,42H,1,9-11H2,2-7H3,(H,40,41)/t16-,17+,20-,21+/m1/s1
InChIKey
QWBJYCOBGLPDBY-OVQGTLEDSA-N
Compound name
3-[(11R,12R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,13,15(24),16,18,20(23)-decaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

594.28424 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.29152 245.8
[M+Na]+ 617.27346 254.0
[M+NH4]+ 612.31806 248.7
[M+K]+ 633.24740 258.3
[M-H]- 593.27696 242.7
[M+Na-2H]- 615.25891 236.5
[M]+ 594.28369 245.6
[M]- 594.28479 245.6
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.