CID 475089

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

Structural Information

Molecular Formula
C30H39N7O8S
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCN2C(=O)C(=C(N(C2=O)COCCO)SC3=CC=CC=C3)C)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-]
InChI
InChI=1S/C30H39N7O8S/c1-20-17-36(25-16-23(32-33-31)24(18-39)45-25)29(42)34(26(20)40)12-8-3-4-9-13-35-27(41)21(2)28(46-22-10-6-5-7-11-22)37(30(35)43)19-44-15-14-38/h5-7,10-11,17,23-25,38-39H,3-4,8-9,12-16,18-19H2,1-2H3/t23-,24+,25+/m0/s1
InChIKey
FFYYQRFRUZLJRL-ISJGIBHGSA-N
Compound name
3-[6-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl]-1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.25806 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.26534 260.5
[M+Na]+ 680.24728 264.0
[M-H]- 656.25078 269.2
[M+NH4]+ 675.29188 254.7
[M+K]+ 696.22122 252.7
[M+H-H2O]+ 640.25532 251.2
[M+HCOO]- 702.25626 273.3
[M+CH3COO]- 716.27191 269.1
[M+Na-2H]- 678.23273 258.9
[M]+ 657.25751 266.7
[M]- 657.25861 266.7
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.