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]+ 567.296576 235.8
[M+Na]+ 589.278518 242.6
[M-H]- 565.282024 233.7
[M+NH4]+ 584.323123 246.2
[M+K]+ 605.252458 239.1
[M+H-H2O]+ 549.286560 238.7
[M+HCOO]- 611.287501 240.9
[M+CH3COO]- 625.303151 239.9
[M+Na-2H]- 587.263966 224.4
[M]+ 566.28875142 245.2
[M]- 566.28984858 245.2
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.