CID 56843433

92760-78-6

Structural Information

Molecular Formula
C23H34N2O8
SMILES
CCCN[C@@H](CC(=O)O)[C@@H]([C@@H](C(=O)N[C@@H](CC(C)C)[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)O)O
InChI
InChI=1S/C23H34N2O8/c1-4-8-24-15(11-18(27)28)20(29)21(30)22(31)25-14(9-12(2)3)17-10-13-6-5-7-16(26)19(13)23(32)33-17/h5-7,12,14-15,17,20-21,24,26,29-30H,4,8-11H2,1-3H3,(H,25,31)(H,27,28)/t14-,15-,17-,20-,21-/m0/s1
InChIKey
QNYYYHHXGVEGNC-XTNBKJMLSA-N
Compound name
(3S,4S,5S)-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxo-3-(propylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.2315 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.23878 211.1
[M+Na]+ 489.22072 208.8
[M-H]- 465.22422 208.6
[M+NH4]+ 484.26532 214.6
[M+K]+ 505.19466 209.8
[M+H-H2O]+ 449.22876 203.6
[M+HCOO]- 511.22970 217.9
[M+CH3COO]- 525.24535 238.6
[M+Na-2H]- 487.20617 204.1
[M]+ 466.23095 210.0
[M]- 466.23205 210.0
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.