CID 25190673

Chembl450765

Structural Information

Molecular Formula
C34H59N7O7S
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](CN3CCCN(S3(=O)=O)C)C(C)(C)C
InChI
InChI=1S/C34H59N7O7S/c1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48/h13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t21-,22?,23+,24-,25-,27+/m0/s1
InChIKey
LFXDCSPJVLVDLP-QJAMBONQSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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

709.4197 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.42698 221.4
[M+Na]+ 732.40892 228.0
[M-H]- 708.41242 221.2
[M+NH4]+ 727.45352 265.6
[M+K]+ 748.38286 214.7
[M+H-H2O]+ 692.41696 201.8
[M+HCOO]- 754.41790 226.1
[M+CH3COO]- 768.43355 288.5
[M+Na-2H]- 730.39437 245.1
[M]+ 709.41915 247.6
[M]- 709.42025 247.6
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