CID 5274314

Hexadecyl n-[[(4r,6r)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonyl]carbamate

Structural Information

Molecular Formula
C29H49N3O10S
SMILES
CCCCCCCCCCCCCCCCOC(=O)NS(=O)(=O)OC[C@@H]1C2C([C@@H](O1)N3C=CC(=O)NC3=O)OC(O2)(C)C
InChI
InChI=1S/C29H49N3O10S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-28(35)31-43(36,37)39-21-22-24-25(42-29(2,3)41-24)26(40-22)32-19-18-23(33)30-27(32)34/h18-19,22,24-26H,4-17,20-21H2,1-3H3,(H,31,35)(H,30,33,34)/t22-,24?,25?,26-/m1/s1
InChIKey
KUSBWHIIAVLWHR-UGTDRXCCSA-N
Compound name
hexadecyl N-[[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.31384 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.32112 246.9
[M+Na]+ 654.30306 247.8
[M-H]- 630.30656 250.5
[M+NH4]+ 649.34766 247.6
[M+K]+ 670.27700 248.0
[M+H-H2O]+ 614.31110 241.4
[M+HCOO]- 676.31204 252.9
[M+CH3COO]- 690.32769 260.9
[M+Na-2H]- 652.28851 245.0
[M]+ 631.31329 261.3
[M]- 631.31439 261.3
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.