CID 25190669

Chembl453317

Structural Information

Molecular Formula
C33H56N6O7S
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](CN3CCCS3(=O)=O)C(C)(C)C
InChI
InChI=1S/C33H56N6O7S/c1-11-14-21(25(40)28(42)34-15-12-2)35-27(41)24-23-20(33(23,9)10)18-39(24)29(43)26(32(6,7)8)37-30(44)36-22(31(3,4)5)19-38-16-13-17-47(38,45)46/h12,20-24,26H,2,11,13-19H2,1,3-10H3,(H,34,42)(H,35,41)(H2,36,37,44)/t20-,21?,22+,23-,24-,26+/m0/s1
InChIKey
PIMGKMYPCYVKEG-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-thiazolidin-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

680.3931 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.40038 241.1
[M+Na]+ 703.38232 237.9
[M-H]- 679.38582 243.0
[M+NH4]+ 698.42692 261.6
[M+K]+ 719.35626 237.1
[M+H-H2O]+ 663.39036 242.3
[M+HCOO]- 725.39130 246.2
[M+CH3COO]- 739.40695 281.2
[M+Na-2H]- 701.36777 237.5
[M]+ 680.39255 241.7
[M]- 680.39365 241.7
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