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]+ 577.317336 241.9
[M+Na]+ 599.299278 248.9
[M-H]- 575.302784 240.5
[M+NH4]+ 594.343883 252.4
[M+K]+ 615.273218 244.1
[M+H-H2O]+ 559.307320 244.0
[M+HCOO]- 621.308261 247.7
[M+CH3COO]- 635.323911 245.9
[M+Na-2H]- 597.284726 229.2
[M]+ 576.30951142 251.2
[M]- 576.31060858 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.