CID 471087

Nsc662831

Structural Information

Molecular Formula
C28H39N5O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C28H39N5O5/c1-21-19-33(28(36)30-27(21)35)25-18-23(31-32-29)24(38-25)20-37-26(34)17-13-8-6-4-2-3-5-7-10-14-22-15-11-9-12-16-22/h9,11-12,15-16,19,23-25H,2-8,10,13-14,17-18,20H2,1H3,(H,30,35,36)/t23-,24+,25+/m0/s1
InChIKey
RWVORZSWUSWGNW-ISJGIBHGSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-phenyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.2951 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.30238 233.9
[M+Na]+ 548.28432 234.7
[M-H]- 524.28782 241.4
[M+NH4]+ 543.32892 236.0
[M+K]+ 564.25826 224.8
[M+H-H2O]+ 508.29236 225.3
[M+HCOO]- 570.29330 254.3
[M+CH3COO]- 584.30895 247.2
[M+Na-2H]- 546.26977 233.7
[M]+ 525.29455 236.0
[M]- 525.29565 236.0
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.