CID 471093

Nsc665964

Structural Information

Molecular Formula
C27H36IN5O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCOC3=CC=C(C=C3)I)N=[N+]=[N-]
InChI
InChI=1S/C27H36IN5O6/c1-19-17-33(27(36)30-26(19)35)24-16-22(31-32-29)23(39-24)18-38-25(34)10-8-6-4-2-3-5-7-9-15-37-21-13-11-20(28)12-14-21/h11-14,17,22-24H,2-10,15-16,18H2,1H3,(H,30,35,36)/t22-,23+,24+/m0/s1
InChIKey
FCPANHRSNMWMLB-RBZQAINGSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-(4-iodophenoxy)undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.171 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.17828 254.3
[M+Na]+ 676.16022 248.8
[M-H]- 652.16372 254.7
[M+NH4]+ 671.20482 251.5
[M+K]+ 692.13416 245.7
[M+H-H2O]+ 636.16826 241.9
[M+HCOO]- 698.16920 269.2
[M+CH3COO]- 712.18485 254.7
[M+Na-2H]- 674.14567 241.6
[M]+ 653.17045 254.4
[M]- 653.17155 254.4
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.