CID 154699759

Ns00117495

Structural Information

Molecular Formula
C21H22N4O8
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(29)9-3-2-5-22-17(9)25(18)10-7-11(10)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h2-6,10-11,13-16,21,26-28H,7H2,1H3,(H,24,29)(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1
InChIKey
KZGVXPVTFDGWPX-RDPCRGLVSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)cyclopropyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.14377 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15105 212.3
[M+Na]+ 481.13299 222.7
[M+NH4]+ 476.17759 214.7
[M+K]+ 497.10693 222.5
[M-H]- 457.13649 219.4
[M+Na-2H]- 479.11844 213.2
[M]+ 458.14322 216.5
[M]- 458.14432 216.5
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.