CID 475091

[dthp]-(ch2)6-[hept]

Structural Information

Molecular Formula
C29H38N4O9S
SMILES
CC1=C(N(C(=O)N(C1=O)CCCCCCC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)COCCO)SC4=CC=CC=C4
InChI
InChI=1S/C29H38N4O9S/c1-19-26(38)31(29(40)33(18-41-14-13-34)27(19)43-21-10-6-4-7-11-21)12-8-3-2-5-9-20-16-32(28(39)30-25(20)37)24-15-22(36)23(17-35)42-24/h4,6-7,10-11,16,22-24,34-36H,2-3,5,8-9,12-15,17-18H2,1H3,(H,30,37,39)/t22-,23+,24+/m0/s1
InChIKey
BKFRFKZUUDPIER-RBZQAINGSA-N
Compound name
1-(2-hydroxyethoxymethyl)-3-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexyl]-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.23596 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.24324 244.8
[M+Na]+ 641.22518 249.9
[M-H]- 617.22868 248.6
[M+NH4]+ 636.26978 239.4
[M+K]+ 657.19912 243.7
[M+H-H2O]+ 601.23322 233.7
[M+HCOO]- 663.23416 249.5
[M+CH3COO]- 677.24981 255.1
[M+Na-2H]- 639.21063 236.9
[M]+ 618.23541 252.6
[M]- 618.23651 252.6
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.