CID 137139717

(31r)-8-ethyl-12-methylbacteriochlorophyllide d

Structural Information

Molecular Formula
C33H36N4O4
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)O)C=C4O)C)C
InChI
InChI=1S/C33H36N4O4/c1-7-19-14(2)22-13-27-30(18(6)38)16(4)24(35-27)11-23-15(3)20(8-9-29(40)41)32(36-23)21-10-28(39)31-17(5)25(37-33(21)31)12-26(19)34-22/h10-13,15,18,20,36-39H,7-9H2,1-6H3,(H,40,41)/t15-,18+,20-/m0/s1
InChIKey
FDPYZMHHIZMRKQ-CVAIRZPRSA-N
Compound name
3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21,26-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

552.2737 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.28098 235.2
[M+Na]+ 575.26292 244.3
[M+NH4]+ 570.30752 239.2
[M+K]+ 591.23686 248.6
[M-H]- 551.26642 232.8
[M+Na-2H]- 573.24837 227.3
[M]+ 552.27315 235.4
[M]- 552.27425 235.4
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.