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 209.8
[M+Na]+ 615.18838 214.2
[M-H]- 591.19188 212.2
[M+NH4]+ 610.23298 209.9
[M+K]+ 631.16232 212.7
[M+H-H2O]+ 575.19642 201.5
[M+HCOO]- 637.19736 209.9
[M+CH3COO]- 651.21301 209.5
[M+Na-2H]- 613.17383 204.7
[M]+ 592.19861 208.8
[M]- 592.19971 208.8
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.