CID 475090

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

Structural Information

Molecular Formula
C31H41N7O8S
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCCN2C(=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/C31H41N7O8S/c1-21-18-37(26-17-24(33-34-32)25(19-40)46-26)30(43)35(27(21)41)13-9-4-3-5-10-14-36-28(42)22(2)29(47-23-11-7-6-8-12-23)38(31(36)44)20-45-16-15-39/h6-8,11-12,18,24-26,39-40H,3-5,9-10,13-17,19-20H2,1-2H3/t24-,25+,26+/m0/s1
InChIKey
PPHHKZGNIDNGHA-JIMJEQGWSA-N
Compound name
3-[7-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]heptyl]-1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.27374 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.28102 264.3
[M+Na]+ 694.26296 267.2
[M-H]- 670.26646 272.8
[M+NH4]+ 689.30756 257.9
[M+K]+ 710.23690 255.8
[M+H-H2O]+ 654.27100 254.8
[M+HCOO]- 716.27194 276.7
[M+CH3COO]- 730.28759 271.8
[M+Na-2H]- 692.24841 262.3
[M]+ 671.27319 270.7
[M]- 671.27429 270.7
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.