CID 25190675

Bicyclic sultam derivative, 22

Structural Information

Molecular Formula
C36H54N6O7S2
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)NC3(CCCCC3)CN4CC5=C(S4(=O)=O)C=CS5
InChI
InChI=1S/C36H54N6O7S2/c1-8-13-23(28(43)31(45)37-17-9-2)38-30(44)27-26-22(35(26,6)7)19-42(27)32(46)29(34(3,4)5)39-33(47)40-36(15-11-10-12-16-36)21-41-20-24-25(14-18-50-24)51(41,48)49/h9,14,18,22-23,26-27,29H,2,8,10-13,15-17,19-21H2,1,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t22-,23?,26-,27-,29+/m0/s1
InChIKey
BRWWRPFGYYKYBS-ZNODFMHASA-N
Compound name
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]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

18
Patents

746.34955 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.35683 220.6
[M+Na]+ 769.33877 230.5
[M-H]- 745.34227 224.4
[M+NH4]+ 764.38337 226.0
[M+K]+ 785.31271 225.0
[M+H-H2O]+ 729.34681 202.5
[M+HCOO]- 791.34775 227.7
[M+CH3COO]- 805.36340 286.5
[M+Na-2H]- 767.32422 240.2
[M]+ 746.34900 251.8
[M]- 746.35010 251.8
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