CID 264625

Nsc99790

Structural Information

Molecular Formula
C16H22N2O7
SMILES
CN(CC(C(C(C(CO)O)O)O)O)CN1C2=CC=CC=C2C(=O)C1=O
InChI
InChI=1S/C16H22N2O7/c1-17(6-11(20)14(23)15(24)12(21)7-19)8-18-10-5-3-2-4-9(10)13(22)16(18)25/h2-5,11-12,14-15,19-21,23-24H,6-8H2,1H3
InChIKey
YSNPVVWWGFVZSO-UHFFFAOYSA-N
Compound name
1-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1427 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14998 178.8
[M+Na]+ 377.13192 181.3
[M-H]- 353.13542 176.3
[M+NH4]+ 372.17652 189.4
[M+K]+ 393.10586 180.6
[M+H-H2O]+ 337.13996 172.6
[M+HCOO]- 399.14090 190.5
[M+CH3COO]- 413.15655 210.6
[M+Na-2H]- 375.11737 174.9
[M]+ 354.14215 178.4
[M]- 354.14325 178.4
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.