CID 137139681

(31r)-8,12-diethylbacteriochlorophyll d

Structural Information

Molecular Formula
C49H62N4O4
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)CC)C
InChI
InChI=1S/C49H62N4O4/c1-11-34-30(7)38-25-43-46(33(10)54)32(9)40(51-43)24-39-31(8)36(19-20-45(56)57-22-21-29(6)18-14-17-28(5)16-13-15-27(3)4)48(52-39)37-23-44(55)47-35(12-2)42(53-49(37)47)26-41(34)50-38/h15,17,21,23-26,31,33,36,52-55H,11-14,16,18-20,22H2,1-10H3/b28-17+,29-21+,39-24?,41-26?,43-25?,48-37?/t31-,33+,36-/m0/s1
InChIKey
URZYSSIFXWKJAX-NEPBWWOISA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21-trimethyl-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

770.4771 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.48438 294.0
[M+Na]+ 793.46632 293.6
[M-H]- 769.46982 290.7
[M+NH4]+ 788.51092 296.5
[M+K]+ 809.44026 289.2
[M+H-H2O]+ 753.47436 296.1
[M+HCOO]- 815.47530 292.8
[M+CH3COO]- 829.49095 285.0
[M+Na-2H]- 791.45177 278.6
[M]+ 770.47655 304.1
[M]- 770.47765 304.1
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.