CID 25190683

Bicyclic sultam derivative, 30

Structural Information

Molecular Formula
C39H58N6O7S
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(CC5CCC5)C(=O)C(=O)NCC=C)C
InChI
InChI=1S/C39H58N6O7S/c1-10-18-40-34(48)31(46)26(19-23-14-13-15-23)41-33(47)30-29-25(39(29,8)9)21-45(30)35(49)32(38(5,6)7)43-36(50)42-28(37(2,3)4)22-44-20-24-16-11-12-17-27(24)53(44,51)52/h10-12,16-17,23,25-26,28-30,32H,1,13-15,18-22H2,2-9H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26?,28+,29-,30-,32+/m0/s1
InChIKey
WCVIOJGMXRQBSA-UCHUKXEDSA-N
Compound name
(1R,2S,5S)-N-[1-cyclobutyl-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

754.40875 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.41603 239.5
[M+Na]+ 777.39797 247.7
[M-H]- 753.40147 242.5
[M+NH4]+ 772.44257 243.8
[M+K]+ 793.37191 238.6
[M+H-H2O]+ 737.40601 219.1
[M+HCOO]- 799.40695 245.2
[M+CH3COO]- 813.42260 294.2
[M+Na-2H]- 775.38342 260.3
[M]+ 754.40820 269.1
[M]- 754.40930 269.1
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.