CID 493555

5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxo-pyrimidin-1-yl]-n-[12-[[1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]amino]dodecyl]pentanamide

Structural Information

Molecular Formula
C40H60N6O6S
SMILES
CCC1=C(N(C(=O)NC1=O)CCCCC(=O)NCCCCCCCCCCCCNC2=NC(=O)N(C=C2)[C@H]3CC[C@H](O3)CO)SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C40H60N6O6S/c1-4-33-37(49)44-40(51)46(38(33)53-32-26-29(2)25-30(3)27-32)23-16-13-17-35(48)42-22-15-12-10-8-6-5-7-9-11-14-21-41-34-20-24-45(39(50)43-34)36-19-18-31(28-47)52-36/h20,24-27,31,36,47H,4-19,21-23,28H2,1-3H3,(H,42,48)(H,41,43,50)(H,44,49,51)/t31-,36+/m0/s1
InChIKey
RLKILMJAZQUIFT-SVXHESJVSA-N
Compound name
5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]-N-[12-[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]dodecyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

752.4295 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.43678 283.6
[M+Na]+ 775.41872 282.8
[M-H]- 751.42222 287.5
[M+NH4]+ 770.46332 273.5
[M+K]+ 791.39266 274.5
[M+H-H2O]+ 735.42676 270.1
[M+HCOO]- 797.42770 288.3
[M+CH3COO]- 811.44335 291.1
[M+Na-2H]- 773.40417 273.2
[M]+ 752.42895 291.7
[M]- 752.43005 291.7
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.