CID 137139702

(31r)-8,12-diethylbacteriochlorophyll e

Structural Information

Molecular Formula
C50H62N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)[C@@H](C)O)C)N5)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=C4O)CC)C=O
InChI
InChI=1S/C50H62N4O5/c1-11-34-38(26-55)41-25-42-45(33(10)56)31(8)48(53-42)32(9)47-30(7)36(19-20-44(58)59-22-21-29(6)18-14-17-28(5)16-13-15-27(3)4)49(54-47)37-23-43(57)46-35(12-2)40(52-50(37)46)24-39(34)51-41/h15,17,21,23-26,30,33,36,52,54,56-57H,11-14,16,18-20,22H2,1-10H3/b28-17+,29-21+,39-24?,42-25?,47-32?,49-37?/t30-,33+,36-/m0/s1
InChIKey
IEKOROJEWNMBRB-NOCRQJNWSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-11,26-diethyl-12-formyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-17,19,21-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

1
References

0
Patents

798.47205 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.47933 288.8
[M+Na]+ 821.46127 295.9
[M+NH4]+ 816.50587 292.0
[M+K]+ 837.43521 291.6
[M-H]- 797.46477 288.5
[M+Na-2H]- 819.44672 283.0
[M]+ 798.47150 290.9
[M]- 798.47260 290.9
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.