CID 25190670

Chembl451198

Structural Information

Molecular Formula
C34H58N6O7S
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](CN3CCCCS3(=O)=O)C(C)(C)C
InChI
InChI=1S/C34H58N6O7S/c1-11-15-22(26(41)29(43)35-16-12-2)36-28(42)25-24-21(34(24,9)10)19-40(25)30(44)27(33(6,7)8)38-31(45)37-23(32(3,4)5)20-39-17-13-14-18-48(39,46)47/h12,21-25,27H,2,11,13-20H2,1,3-10H3,(H,35,43)(H,36,42)(H2,37,38,45)/t21-,22?,23+,24-,25-,27+/m0/s1
InChIKey
NHOVKNYAJQPULO-QJAMBONQSA-N
Compound name
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxothiazinan-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

19
Patents

694.40875 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.41603 243.5
[M+Na]+ 717.39797 239.3
[M-H]- 693.40147 244.2
[M+NH4]+ 712.44257 262.1
[M+K]+ 733.37191 238.8
[M+H-H2O]+ 677.40601 243.5
[M+HCOO]- 739.40695 248.2
[M+CH3COO]- 753.42260 285.0
[M+Na-2H]- 715.38342 244.9
[M]+ 694.40820 249.5
[M]- 694.40930 249.5
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