CID 25190682

Bicyclic sultam derivative, 29

Structural Information

Molecular Formula
C40H60N6O7S
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](C3(CCCCC3)C)NC(=O)N[C@H](CN4CC5=CC=CC=C5S4(=O)=O)C(C)(C)C
InChI
InChI=1S/C40H60N6O7S/c1-9-16-27(32(47)35(49)41-21-10-2)42-34(48)31-30-26(39(30,6)7)23-46(31)36(50)33(40(8)19-14-11-15-20-40)44-37(51)43-29(38(3,4)5)24-45-22-25-17-12-13-18-28(25)54(45,52)53/h10,12-13,17-18,26-27,29-31,33H,2,9,11,14-16,19-24H2,1,3-8H3,(H,41,49)(H,42,48)(H2,43,44,51)/t26-,27?,29+,30-,31-,33+/m0/s1
InChIKey
FHMVXNIKYUZSEH-CPOMJBFXSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)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

768.42444 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.43172 235.4
[M+Na]+ 791.41366 243.5
[M-H]- 767.41716 238.4
[M+NH4]+ 786.45826 239.8
[M+K]+ 807.38760 234.3
[M+H-H2O]+ 751.42170 214.9
[M+HCOO]- 813.42264 241.3
[M+CH3COO]- 827.43829 296.1
[M+Na-2H]- 789.39911 258.3
[M]+ 768.42389 266.2
[M]- 768.42499 266.2
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