CID 25190686

Bicyclic sultam derivative, 33

Structural Information

Molecular Formula
C38H58N6O7S
SMILES
CCCCC(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/C38H58N6O7S/c1-11-13-17-25(30(45)33(47)39-19-12-2)40-32(46)29-28-24(38(28,9)10)21-44(29)34(48)31(37(6,7)8)42-35(49)41-27(36(3,4)5)22-43-20-23-16-14-15-18-26(23)52(43,50)51/h12,14-16,18,24-25,27-29,31H,2,11,13,17,19-22H2,1,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49)/t24-,25?,27+,28-,29-,31+/m0/s1
InChIKey
CLEMIVUCKYGPSP-GONYQYDKSA-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)heptan-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

15
Patents

742.40875 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.41603 229.1
[M+Na]+ 765.39797 237.9
[M-H]- 741.40147 232.5
[M+NH4]+ 760.44257 233.9
[M+K]+ 781.37191 228.3
[M+H-H2O]+ 725.40601 209.6
[M+HCOO]- 787.40695 235.5
[M+CH3COO]- 801.42260 293.1
[M+Na-2H]- 763.38342 251.6
[M]+ 742.40820 260.6
[M]- 742.40930 260.6
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