CID 452552

Acnhglc-hexyl-co3 azt

Structural Information

Molecular Formula
C25H38N6O12
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OCCCCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C25H38N6O12/c1-13-10-31(24(37)28-22(13)36)18-9-15(29-30-26)17(42-18)12-41-25(38)40-8-6-4-3-5-7-39-23-19(27-14(2)33)21(35)20(34)16(11-32)43-23/h10,15-21,23,32,34-35H,3-9,11-12H2,1-2H3,(H,27,33)(H,28,36,37)/t15-,16+,17+,18+,19+,20+,21+,23+/m0/s1
InChIKey
XLSVUDSRCQEFCI-POVHPDDCSA-N
Compound name
6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

614.25476 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.26204 240.0
[M+Na]+ 637.24398 240.3
[M-H]- 613.24748 235.6
[M+NH4]+ 632.28858 241.0
[M+K]+ 653.21792 239.9
[M+H-H2O]+ 597.25202 228.5
[M+HCOO]- 659.25296 242.6
[M+CH3COO]- 673.26861 260.5
[M+Na-2H]- 635.22943 267.1
[M]+ 614.25421 261.3
[M]- 614.25531 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

patents stripe