CID 5274315

1,2-dibenzyloxyethyl 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
C29H33N3O12S
SMILES
CC1(OC2[C@H](O[C@H](C2O1)N3C=CC(=O)NC3=O)COS(=O)(=O)NC(=O)OC(COCC4=CC=CC=C4)OCC5=CC=CC=C5)C
InChI
InChI=1S/C29H33N3O12S/c1-29(2)43-24-21(41-26(25(24)44-29)32-14-13-22(33)30-27(32)34)17-40-45(36,37)31-28(35)42-23(39-16-20-11-7-4-8-12-20)18-38-15-19-9-5-3-6-10-19/h3-14,21,23-26H,15-18H2,1-2H3,(H,31,35)(H,30,33,34)/t21-,23?,24?,25?,26-/m1/s1
InChIKey
KKKRJEJYUXGZHA-IUPYBMMWSA-N
Compound name
1,2-bis(phenylmethoxy)ethyl 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

647.17847 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.18575 237.7
[M+Na]+ 670.16769 239.8
[M-H]- 646.17119 249.3
[M+NH4]+ 665.21229 236.2
[M+K]+ 686.14163 243.6
[M+H-H2O]+ 630.17573 231.0
[M+HCOO]- 692.17667 245.7
[M+CH3COO]- 706.19232 260.1
[M+Na-2H]- 668.15314 239.6
[M]+ 647.17792 249.3
[M]- 647.17902 249.3
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.