CID 25190672

Chembl503284

Structural Information

Molecular Formula
C33H57N7O7S
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](CN3CCCNS3(=O)=O)C(C)(C)C
InChI
InChI=1S/C33H57N7O7S/c1-11-14-21(25(41)28(43)34-15-12-2)36-27(42)24-23-20(33(23,9)10)18-40(24)29(44)26(32(6,7)8)38-30(45)37-22(31(3,4)5)19-39-17-13-16-35-48(39,46)47/h12,20-24,26,35H,2,11,13-19H2,1,3-10H3,(H,34,43)(H,36,42)(H2,37,38,45)/t20-,21?,22+,23-,24-,26+/m0/s1
InChIKey
FWFLZOVWEPPFCM-AIXDREQRSA-N
Compound name
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-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

14
Patents

695.404 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.41128 218.2
[M+Na]+ 718.39322 224.4
[M-H]- 694.39672 217.6
[M+NH4]+ 713.43782 220.8
[M+K]+ 734.36716 212.2
[M+H-H2O]+ 678.40126 198.1
[M+HCOO]- 740.40220 222.8
[M+CH3COO]- 754.41785 283.1
[M+Na-2H]- 716.37867 241.4
[M]+ 695.40345 243.8
[M]- 695.40455 243.8
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