CID 131752663

Na-hexanoyl-nb-inosityltryptophan

Structural Information

Molecular Formula
C23H32N2O8
SMILES
CCCCCC(=O)NC(CC1=CN(C2=CC=CC=C21)C3C(C(C(C(C3O)O)O)O)O)C(=O)O
InChI
InChI=1S/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33)
InChIKey
ZUUILEUIJMVLIM-UHFFFAOYSA-N
Compound name
2-(hexanoylamino)-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.21585 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22313 209.8
[M+Na]+ 487.20507 214.5
[M+NH4]+ 482.24967 210.5
[M+K]+ 503.17901 215.8
[M-H]- 463.20857 207.0
[M+Na-2H]- 485.19052 206.3
[M]+ 464.21530 208.7
[M]- 464.21640 208.7
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

patents stripe