CID 25190681

Bicyclic sultam derivative, 28

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](C3CCCCC3)NC(=O)N[C@H](CN4CC5=CC=CC=C5S4(=O)=O)C(C)(C)C
InChI
InChI=1S/C39H58N6O7S/c1-8-15-27(33(46)35(48)40-20-9-2)41-34(47)32-30-26(39(30,6)7)22-45(32)36(49)31(24-16-11-10-12-17-24)43-37(50)42-29(38(3,4)5)23-44-21-25-18-13-14-19-28(25)53(44,51)52/h9,13-14,18-19,24,26-27,29-32H,2,8,10-12,15-17,20-23H2,1,3-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t26-,27?,29+,30-,31-,32-/m0/s1
InChIKey
WHXFFRGJKOIQCA-CTFQRVNWSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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

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

literature stripe

Patent stripe

patents stripe