CID 25190671

Chembl453201

Structural Information

Molecular Formula
C36H60N6O7S
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)C4CCCCC4
InChI
InChI=1S/C36H60N6O7S/c1-8-15-25(29(43)32(45)37-18-9-2)38-31(44)28-27-24(36(27,6)7)21-42(28)33(46)30(35(3,4)5)40-34(47)39-26(23-16-11-10-12-17-23)22-41-19-13-14-20-50(41,48)49/h9,23-28,30H,2,8,10-22H2,1,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26+,27-,28-,30+/m0/s1
InChIKey
HVJOINNYZWWDKV-QFRZKHGUSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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

17
Patents

720.42444 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.43172 246.4
[M+Na]+ 743.41366 239.6
[M-H]- 719.41716 248.4
[M+NH4]+ 738.45826 242.1
[M+K]+ 759.38760 239.1
[M+H-H2O]+ 703.42170 245.0
[M+HCOO]- 765.42264 244.0
[M+CH3COO]- 779.43829 289.0
[M+Na-2H]- 741.39911 256.2
[M]+ 720.42389 247.7
[M]- 720.42499 247.7
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