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 241.9
[M+Na]+ 599.29928 248.9
[M-H]- 575.30278 240.5
[M+NH4]+ 594.34388 252.4
[M+K]+ 615.27322 244.1
[M+H-H2O]+ 559.30732 244.0
[M+HCOO]- 621.30826 247.7
[M+CH3COO]- 635.32391 245.9
[M+Na-2H]- 597.28473 229.2
[M]+ 576.30951 251.2
[M]- 576.31061 251.2
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.