CID 118753559

Chembl3544603

Structural Information

Molecular Formula
C25H29NO6
SMILES
CN(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)C4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H29NO6/c1-26(24-22(29)20(27)21(28)23(32-24)25(30)31)14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20-24,27-29H,6,12-14H2,1H3,(H,30,31)/t20-,21-,22+,23-,24?/m0/s1
InChIKey
QSLRRDSIIHRSEJ-PYOREGTBSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1995 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.20678 206.8
[M+Na]+ 462.18872 214.5
[M+NH4]+ 457.23332 211.0
[M+K]+ 478.16266 210.9
[M-H]- 438.19222 209.9
[M+Na-2H]- 460.17417 207.0
[M]+ 439.19895 208.4
[M]- 439.20005 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.