CID 25190679

Bicyclic sultam derivative, 26

Structural Information

Molecular Formula
C37H56N6O7S2
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](C3CCCCC3)NC(=O)N[C@H](CN4CC5=C(S4(=O)=O)C=CS5)C(C)(C)C
InChI
InChI=1S/C37H56N6O7S2/c1-8-13-24(31(44)33(46)38-17-9-2)39-32(45)30-28-23(37(28,6)7)19-43(30)34(47)29(22-14-11-10-12-15-22)41-35(48)40-27(36(3,4)5)21-42-20-25-26(16-18-51-25)52(42,49)50/h9,16,18,22-24,27-30H,2,8,10-15,17,19-21H2,1,3-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24?,27+,28-,29-,30-/m0/s1
InChIKey
DVYWTMARUHHFJX-DSFADQQLSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

760.3652 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.37248 228.6
[M+Na]+ 783.35442 238.0
[M-H]- 759.35792 232.7
[M+NH4]+ 778.39902 234.1
[M+K]+ 799.32836 233.6
[M+H-H2O]+ 743.36246 210.1
[M+HCOO]- 805.36340 235.6
[M+CH3COO]- 819.37905 290.3
[M+Na-2H]- 781.33987 248.5
[M]+ 760.36465 261.9
[M]- 760.36575 261.9
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