CID 137139700

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

Structural Information

Molecular Formula
C34H38N4O4
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)O)C=C4O)C)C
InChI
InChI=1S/C34H38N4O4/c1-8-20-14(2)23-13-26-29(19(7)39)17(5)32(37-26)18(6)31-15(3)21(9-10-28(41)42)33(38-31)22-11-27(40)30-16(4)24(36-34(22)30)12-25(20)35-23/h11-13,15,19,21,36,38-40H,8-10H2,1-7H3,(H,41,42)/t15-,19+,21-/m0/s1
InChIKey
HAFCCAAZICOZOK-DLVCFXQMSA-N
Compound name
3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21,26-pentamethyl-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29658 240.2
[M+Na]+ 589.27852 249.4
[M+NH4]+ 584.32312 244.0
[M+K]+ 605.25246 253.6
[M-H]- 565.28202 237.8
[M+Na-2H]- 587.26397 231.8
[M]+ 566.28875 240.5
[M]- 566.28985 240.5
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.