CID 137139705

(31r)-8-ethyl-12-methylbacteriochlorophyll d

Structural Information

Molecular Formula
C48H60N4O4
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)[C@@H](C)O)N5)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=C4O)C)C
InChI
InChI=1S/C48H60N4O4/c1-11-34-29(6)37-25-42-45(33(10)53)31(8)39(50-42)23-38-30(7)35(18-19-44(55)56-21-20-28(5)17-13-16-27(4)15-12-14-26(2)3)47(51-38)36-22-43(54)46-32(9)40(52-48(36)46)24-41(34)49-37/h14,16,20,22-25,30,33,35,51-54H,11-13,15,17-19,21H2,1-10H3/b27-16+,28-20+,38-23?,41-24?,42-25?,47-36?/t30-,33+,35-/m0/s1
InChIKey
DZSVFGKLDRJFCU-IJZQDJGVSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

756.4615 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.46878 290.3
[M+Na]+ 779.45072 290.4
[M-H]- 755.45422 287.2
[M+NH4]+ 774.49532 293.3
[M+K]+ 795.42466 286.1
[M+H-H2O]+ 739.45876 292.5
[M+HCOO]- 801.45970 289.5
[M+CH3COO]- 815.47535 282.7
[M+Na-2H]- 777.43617 270.7
[M]+ 756.46095 300.2
[M]- 756.46205 300.2
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.