CID 475092

[dthp]-(ch2)7-[hept]

Structural Information

Molecular Formula
C30H40N4O9S
SMILES
CC1=C(N(C(=O)N(C1=O)CCCCCCCC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)COCCO)SC4=CC=CC=C4
InChI
InChI=1S/C30H40N4O9S/c1-20-27(39)32(30(41)34(19-42-15-14-35)28(20)44-22-11-7-5-8-12-22)13-9-4-2-3-6-10-21-17-33(29(40)31-26(21)38)25-16-23(37)24(18-36)43-25/h5,7-8,11-12,17,23-25,35-37H,2-4,6,9-10,13-16,18-19H2,1H3,(H,31,38,40)/t23-,24+,25+/m0/s1
InChIKey
DZHPCITVLPCPDR-ISJGIBHGSA-N
Compound name
1-(2-hydroxyethoxymethyl)-3-[7-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]heptyl]-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.2516 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.25888 248.4
[M+Na]+ 655.24082 253.0
[M-H]- 631.24432 252.0
[M+NH4]+ 650.28542 242.5
[M+K]+ 671.21476 246.7
[M+H-H2O]+ 615.24886 237.1
[M+HCOO]- 677.24980 252.8
[M+CH3COO]- 691.26545 257.8
[M+Na-2H]- 653.22627 240.2
[M]+ 632.25105 256.4
[M]- 632.25215 256.4
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.