CID 25190676

Bicyclic sultam derivative, 23

Structural Information

Molecular Formula
C37H56N6O7S
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=CC=CC=C4S3(=O)=O)C(C)(C)C
InChI
InChI=1S/C37H56N6O7S/c1-11-15-24(29(44)32(46)38-18-12-2)39-31(45)28-27-23(37(27,9)10)20-43(28)33(47)30(36(6,7)8)41-34(48)40-26(35(3,4)5)21-42-19-22-16-13-14-17-25(22)51(42,49)50/h12-14,16-17,23-24,26-28,30H,2,11,15,18-21H2,1,3-10H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24?,26+,27-,28-,30+/m0/s1
InChIKey
YKWOSFAGJQQJMJ-KJROMSKVSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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

18
Patents

728.3931 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.40038 226.4
[M+Na]+ 751.38232 235.2
[M-H]- 727.38582 229.8
[M+NH4]+ 746.42692 231.2
[M+K]+ 767.35626 225.7
[M+H-H2O]+ 711.39036 207.0
[M+HCOO]- 773.39130 232.8
[M+CH3COO]- 787.40695 290.6
[M+Na-2H]- 749.36777 248.8
[M]+ 728.39255 257.9
[M]- 728.39365 257.9
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