CID 25190684

Bicyclic sultam derivative, 31

Structural Information

Molecular Formula
C38H56N6O7S
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3CC4=CC=CC=C4S3(=O)=O)C(C)(C)C)C(=O)NC(CC5CC5)C(=O)C(=O)NCC=C)C
InChI
InChI=1S/C38H56N6O7S/c1-10-17-39-33(47)30(45)25(18-22-15-16-22)40-32(46)29-28-24(38(28,8)9)20-44(29)34(48)31(37(5,6)7)42-35(49)41-27(36(2,3)4)21-43-19-23-13-11-12-14-26(23)52(43,50)51/h10-14,22,24-25,27-29,31H,1,15-21H2,2-9H3,(H,39,47)(H,40,46)(H2,41,42,49)/t24-,25?,27+,28-,29-,31+/m0/s1
InChIKey
XLQVSRIEEFXEHC-GONYQYDKSA-N
Compound name
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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

740.3931 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.40038 226.1
[M+Na]+ 763.38232 236.3
[M-H]- 739.38582 229.7
[M+NH4]+ 758.42692 231.0
[M+K]+ 779.35626 226.9
[M+H-H2O]+ 723.39036 206.7
[M+HCOO]- 785.39130 232.7
[M+CH3COO]- 799.40695 286.9
[M+Na-2H]- 761.36777 247.4
[M]+ 740.39255 253.8
[M]- 740.39365 253.8
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