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

literature stripe

Patent stripe

patents stripe