CID 169444123

Maillard product

Structural Information

Molecular Formula
C36H49N7O12
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)C7CCCC7)C(=O)C
InChI
InChI=1S/C36H49N7O12/c1-17-21-14-38-36(40-32(21)43(19-5-3-4-6-19)33(52)25(17)18(2)46)39-24-8-7-20(13-37-24)41-9-11-42(12-10-41)34-29(50)28(49)31(23(16-45)53-34)55-35-30(51)27(48)26(47)22(15-44)54-35/h7-8,13-14,19,22-23,26-31,34-35,44-45,47-51H,3-6,9-12,15-16H2,1-2H3,(H,37,38,39,40)
InChIKey
DYSPTWKZFBSOIY-UHFFFAOYSA-N
Compound name
6-acetyl-8-cyclopentyl-2-[[5-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]piperazin-1-yl]pyridin-2-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10854
References

0
Patents

771.34393 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.35121 248.2
[M+Na]+ 794.33315 250.7
[M-H]- 770.33665 236.7
[M+NH4]+ 789.37775 246.7
[M+K]+ 810.30709 243.4
[M+H-H2O]+ 754.34119 233.3
[M+HCOO]- 816.34213 248.2
[M+CH3COO]- 830.35778 251.8
[M+Na-2H]- 792.31860 256.2
[M]+ 771.34338 257.9
[M]- 771.34448 257.9
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.