CID 54618771

Brd1240

Structural Information

Molecular Formula
C30H32N4O7S
SMILES
C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
InChI
InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m0/s1
InChIKey
OYKBHWDUAQJSNT-YHGPEZAFSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.19916 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.20644 211.8
[M+Na]+ 615.18838 214.5
[M+NH4]+ 610.23298 211.8
[M+K]+ 631.16232 210.6
[M-H]- 591.19188 211.2
[M+Na-2H]- 613.17383 210.1
[M]+ 592.19861 211.9
[M]- 592.19971 211.9
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.