CID 25190678

Bicyclic sultam derivative, 25

Structural Information

Molecular Formula
C37H54N6O8S
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](CN3C(=O)C4=CC=CC=C4S3(=O)=O)C(C)(C)C
InChI
InChI=1S/C37H54N6O8S/c1-11-15-23(28(44)31(46)38-18-12-2)39-30(45)27-26-22(37(26,9)10)19-42(27)33(48)29(36(6,7)8)41-34(49)40-25(35(3,4)5)20-43-32(47)21-16-13-14-17-24(21)52(43,50)51/h12-14,16-17,22-23,25-27,29H,2,11,15,18-20H2,1,3-10H3,(H,38,46)(H,39,45)(H2,40,41,49)/t22-,23?,25+,26-,27-,29+/m0/s1
InChIKey
GJEPSBMGJHFFRZ-YKAWHJLASA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-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

16
Patents

742.3724 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.37968 226.4
[M+Na]+ 765.36162 235.0
[M-H]- 741.36512 230.0
[M+NH4]+ 760.40622 231.1
[M+K]+ 781.33556 225.2
[M+H-H2O]+ 725.36966 207.4
[M+HCOO]- 787.37060 232.8
[M+CH3COO]- 801.38625 293.4
[M+Na-2H]- 763.34707 249.1
[M]+ 742.37185 257.1
[M]- 742.37295 257.1
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