CID 10440507

Em-2487

Structural Information

Molecular Formula
C32H57N5O16P2
SMILES
CC(C)CCCCCCCCCCCN(C)OP(=O)(N(CC(=O)N)P(=O)(O)OC1C(C(C(=C1OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O)O
InChI
InChI=1S/C32H57N5O16P2/c1-20(2)13-11-9-7-5-4-6-8-10-12-15-35(3)53-55(48,49)37(17-23(33)39)54(46,47)52-30-27(43)25(41)21(18-38)29(30)50-19-22-26(42)28(44)31(51-22)36-16-14-24(40)34-32(36)45/h14,16,20,22,25-28,30-31,38,41-44H,4-13,15,17-19H2,1-3H3,(H2,33,39)(H,46,47)(H,48,49)(H,34,40,45)
InChIKey
MTKDUTOCKQTOED-UHFFFAOYSA-N
Compound name
N-(2-amino-2-oxoethyl)-[2-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.3276 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.33488 267.7
[M+Na]+ 852.31682 270.1
[M-H]- 828.32032 268.4
[M+NH4]+ 847.36142 268.7
[M+K]+ 868.29076 268.2
[M+H-H2O]+ 812.32486 251.6
[M+HCOO]- 874.32580 269.7
[M+CH3COO]- 888.34145 272.8
[M+Na-2H]- 850.30227 280.7
[M]+ 829.32705 271.1
[M]- 829.32815 271.1
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.