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 287.5
[M+Na]+ 807.44558 298.8
[M-H]- 783.44908 289.2
[M+NH4]+ 802.49018 291.6
[M+K]+ 823.41952 291.9
[M+H-H2O]+ 767.45362 298.4
[M+HCOO]- 829.45456 291.9
[M+CH3COO]- 843.47021 287.7
[M+Na-2H]- 805.43103 278.8
[M]+ 784.45581 311.7
[M]- 784.45691 311.7
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.