CID 25190674

Bicyclic sultam derivative, 21

Structural Information

Molecular Formula
C35H54N6O7S2
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3CC4=C(S3(=O)=O)C=CS4)C(C)(C)C
InChI
InChI=1S/C35H54N6O7S2/c1-11-13-21(27(42)30(44)36-15-12-2)37-29(43)26-25-20(35(25,9)10)17-41(26)31(45)28(34(6,7)8)39-32(46)38-24(33(3,4)5)19-40-18-22-23(14-16-49-22)50(40,47)48/h12,14,16,20-21,24-26,28H,2,11,13,15,17-19H2,1,3-10H3,(H,36,44)(H,37,43)(H2,38,39,46)/t20-,21?,24+,25-,26-,28+/m0/s1
InChIKey
XRUFCCPNNXOMGW-YEMQHKNJSA-N
Compound name
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

734.34955 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.35683 217.8
[M+Na]+ 757.33877 228.4
[M-H]- 733.34227 222.7
[M+NH4]+ 752.38337 223.8
[M+K]+ 773.31271 222.0
[M+H-H2O]+ 717.34681 200.6
[M+HCOO]- 779.34775 225.5
[M+CH3COO]- 793.36340 286.5
[M+Na-2H]- 755.32422 237.9
[M]+ 734.34900 251.7
[M]- 734.35010 251.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe