CID 25190680

Bicyclic sultam derivative, 27

Structural Information

Molecular Formula
C38H58N6O7S2
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](C3(CCCCC3)C)NC(=O)N[C@H](CN4CC5=C(S4(=O)=O)C=CS5)C(C)(C)C
InChI
InChI=1S/C38H58N6O7S2/c1-9-14-24(30(45)33(47)39-18-10-2)40-32(46)29-28-23(37(28,6)7)20-44(29)34(48)31(38(8)16-12-11-13-17-38)42-35(49)41-27(36(3,4)5)22-43-21-25-26(15-19-52-25)53(43,50)51/h10,15,19,23-24,27-29,31H,2,9,11-14,16-18,20-22H2,1,3-8H3,(H,39,47)(H,40,46)(H2,41,42,49)/t23-,24?,27+,28-,29-,31+/m0/s1
InChIKey
JAIQKTOMZAJCKM-ZCHSLZTNSA-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-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-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

774.38086 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.38814 225.1
[M+Na]+ 797.37008 234.9
[M-H]- 773.37358 229.7
[M+NH4]+ 792.41468 230.7
[M+K]+ 813.34402 229.0
[M+H-H2O]+ 757.37812 206.8
[M+HCOO]- 819.37906 232.3
[M+CH3COO]- 833.39471 291.9
[M+Na-2H]- 795.35553 245.8
[M]+ 774.38031 258.5
[M]- 774.38141 258.5
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