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 290.0
[M+Na]+ 821.46127 301.3
[M-H]- 797.46477 291.6
[M+NH4]+ 816.50587 294.0
[M+K]+ 837.43521 294.3
[M+H-H2O]+ 781.46931 302.0
[M+HCOO]- 843.47025 294.3
[M+CH3COO]- 857.48590 290.0
[M+Na-2H]- 819.44672 281.4
[M]+ 798.47150 314.2
[M]- 798.47260 314.2
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.