CID 137139710

3v[i,e]-bacteriochlorophyllide d

Structural Information

Molecular Formula
C36H40N4O3
SMILES
CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C=C5[C@H]([C@@H](C(=C6C=C(C1=C6N2)O)N5)CCC(=O)O)C)C)C=C)C)CC(C)C
InChI
InChI=1S/C36H40N4O3/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26/h8,13-17,19,23,39-41H,1,9-12H2,2-7H3,(H,42,43)/t19-,23-/m0/s1
InChIKey
DHSUXZOOLQLYHW-CVDCTZTESA-N
Compound name
3-[(21S,22S)-16-ethenyl-26-ethyl-4-hydroxy-12,17,21-trimethyl-11-(2-methylpropyl)-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

576.31006 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.31734 243.8
[M+Na]+ 599.29928 253.3
[M+NH4]+ 594.34388 247.9
[M+K]+ 615.27322 256.0
[M-H]- 575.30278 241.8
[M+Na-2H]- 597.28473 235.9
[M]+ 576.30951 244.2
[M]- 576.31061 244.2
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.