CID 25190677

Bicyclic sultam derivative, 24

Structural Information

Molecular Formula
C39H58N6O7S
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)C5CCCCC5
InChI
InChI=1S/C39H58N6O7S/c1-8-15-27(32(46)35(48)40-20-9-2)41-34(47)31-30-26(39(30,6)7)22-45(31)36(49)33(38(3,4)5)43-37(50)42-28(24-16-11-10-12-17-24)23-44-21-25-18-13-14-19-29(25)53(44,51)52/h9,13-14,18-19,24,26-28,30-31,33H,2,8,10-12,15-17,20-23H2,1,3-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t26-,27?,28+,30-,31-,33+/m0/s1
InChIKey
PNGKABIBKVTBGF-MCROAECOSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]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

17
Patents

754.40875 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.41603 237.1
[M+Na]+ 777.39797 244.8
[M-H]- 753.40147 239.6
[M+NH4]+ 772.44257 241.3
[M+K]+ 793.37191 237.2
[M+H-H2O]+ 737.40601 216.5
[M+HCOO]- 799.40695 242.8
[M+CH3COO]- 813.42260 294.5
[M+Na-2H]- 775.38342 259.4
[M]+ 754.40820 267.9
[M]- 754.40930 267.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.