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 242.8
[M+Na]+ 617.27346 249.3
[M-H]- 593.27696 241.4
[M+NH4]+ 612.31806 252.5
[M+K]+ 633.24740 246.0
[M+H-H2O]+ 577.28150 246.0
[M+HCOO]- 639.28244 247.7
[M+CH3COO]- 653.29809 246.6
[M+Na-2H]- 615.25891 230.2
[M]+ 594.28369 252.7
[M]- 594.28479 252.7
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.