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]+ 567.296576 237.6
[M+Na]+ 589.278518 245.0
[M-H]- 565.282024 235.9
[M+NH4]+ 584.323123 248.2
[M+K]+ 605.252458 241.6
[M+H-H2O]+ 549.286560 241.0
[M+HCOO]- 611.287501 242.6
[M+CH3COO]- 625.303151 241.9
[M+Na-2H]- 587.263966 225.6
[M]+ 566.28875142 247.3
[M]- 566.28984858 247.3
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.