CID 56843431

92760-77-5

Structural Information

Molecular Formula
C22H32N2O8
SMILES
CCN[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/C22H32N2O8/c1-4-23-14(10-17(26)27)19(28)20(29)21(30)24-13(8-11(2)3)16-9-12-6-5-7-15(25)18(12)22(31)32-16/h5-7,11,13-14,16,19-20,23,25,28-29H,4,8-10H2,1-3H3,(H,24,30)(H,26,27)/t13-,14-,16-,19-,20-/m0/s1
InChIKey
OFHLYHIMRKHDDK-OLOWNEEMSA-N
Compound name
(3S,4S,5S)-3-(ethylamino)-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.21585 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.22313 206.7
[M+Na]+ 475.20507 204.8
[M-H]- 451.20857 204.4
[M+NH4]+ 470.24967 210.7
[M+K]+ 491.17901 206.0
[M+H-H2O]+ 435.21311 199.3
[M+HCOO]- 497.21405 213.9
[M+CH3COO]- 511.22970 235.8
[M+Na-2H]- 473.19052 200.1
[M]+ 452.21530 205.2
[M]- 452.21640 205.2
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.