CID 137139690

(31r)-8,12-diethylbacteriochlorophyllide d

Structural Information

Molecular Formula
C34H38N4O4
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)CC)C
InChI
InChI=1S/C34H38N4O4/c1-7-19-15(3)23-13-28-31(18(6)39)17(5)25(36-28)12-24-16(4)21(9-10-30(41)42)33(37-24)22-11-29(40)32-20(8-2)27(38-34(22)32)14-26(19)35-23/h11-14,16,18,21,37-40H,7-10H2,1-6H3,(H,41,42)/t16-,18+,21-/m0/s1
InChIKey
ORSXVZZMYHIEOJ-CDXJDZJCSA-N
Compound name
3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

566.2893 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29658 239.2
[M+Na]+ 589.27852 248.1
[M+NH4]+ 584.32312 243.0
[M+K]+ 605.25246 252.1
[M-H]- 565.28202 236.7
[M+Na-2H]- 587.26397 231.0
[M]+ 566.28875 239.4
[M]- 566.28985 239.4
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.