CID 137139724

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

Structural Information

Molecular Formula
C49H60N4O5
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)C)C=O
InChI
InChI=1S/C49H60N4O5/c1-11-34-37(25-54)40-24-41-44(33(10)55)31(8)47(52-41)32(9)46-29(6)35(18-19-43(57)58-21-20-28(5)17-13-16-27(4)15-12-14-26(2)3)48(53-46)36-22-42(56)45-30(7)38(51-49(36)45)23-39(34)50-40/h14,16,20,22-25,29,33,35,51,53,55-56H,11-13,15,17-19,21H2,1-10H3/b27-16+,28-20+,39-23?,41-24?,46-32?,48-36?/t29-,33+,35-/m0/s1
InChIKey
WBKQDQMOCYPBMS-WEDXTQSESA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-11-ethyl-12-formyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-17,19,21,26-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

1
References

0
Patents

784.45636 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.46364 286.0
[M+Na]+ 807.44558 293.1
[M+NH4]+ 802.49018 289.2
[M+K]+ 823.41952 288.9
[M-H]- 783.44908 285.7
[M+Na-2H]- 805.43103 280.2
[M]+ 784.45581 288.0
[M]- 784.45691 288.0
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.