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 237.6
[M+Na]+ 589.27852 245.0
[M-H]- 565.28202 235.9
[M+NH4]+ 584.32312 248.2
[M+K]+ 605.25246 241.6
[M+H-H2O]+ 549.28656 241.0
[M+HCOO]- 611.28750 242.6
[M+CH3COO]- 625.30315 241.9
[M+Na-2H]- 587.26397 225.6
[M]+ 566.28875 247.3
[M]- 566.28985 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.