CID 3059866

77368-60-6

Structural Information

Molecular Formula
C25H32N6O13
SMILES
CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)NC(CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C25H32N6O13/c1-9(17(36)12-3-2-11(33)6-27-12)15(26)21(39)30-16(22(40)29-13(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-10(8-32)28-25(31)43/h2-3,6-9,13,15-20,23,33,36-38H,4-5,26H2,1H3,(H,28,43)(H,29,40)(H,30,39)(H,34,35)(H,41,42)
InChIKey
LCKTVQPHDUFHML-UHFFFAOYSA-N
Compound name
2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

624.20276 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.21004 234.4
[M+Na]+ 647.19198 240.5
[M+NH4]+ 642.23658 239.1
[M+K]+ 663.16592 236.9
[M-H]- 623.19548 232.6
[M+Na-2H]- 645.17743 248.8
[M]+ 624.20221 237.2
[M]- 624.20331 237.2
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

patents stripe