CID 454939

Cho-mlf-dd-3'-thiacytidine

Structural Information

Molecular Formula
C29H40N6O7S2
SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)CO)NC(=O)C(CCSC)NC=O
InChI
InChI=1S/C29H40N6O7S2/c1-18(2)13-21(31-26(38)20(30-17-37)10-12-43-3)27(39)32-22(14-19-7-5-4-6-8-19)28(40)33-23-9-11-35(29(41)34-23)24-16-44-25(15-36)42-24/h4-9,11,17-18,20-22,24-25,36H,10,12-16H2,1-3H3,(H,30,37)(H,31,38)(H,32,39)(H,33,34,40,41)/t20?,21?,22?,24-,25+/m1/s1
InChIKey
IPEBXGSMLAYHHG-FTUYTAQISA-N
Compound name
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-N-[1-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.24 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.24728 245.8
[M+Na]+ 671.22922 240.6
[M-H]- 647.23272 249.2
[M+NH4]+ 666.27382 241.5
[M+K]+ 687.20316 238.5
[M+H-H2O]+ 631.23726 236.1
[M+HCOO]- 693.23820 248.6
[M+CH3COO]- 707.25385 272.5
[M+Na-2H]- 669.21467 241.0
[M]+ 648.23945 248.6
[M]- 648.24055 248.6
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.