CID 11319979

Schembl7857747

Structural Information

Molecular Formula
C37H52N6O7
SMILES
CC(C)(C)[C@@H](CN1C(=O)C2=CC=CC=C2C1=O)NC(=O)N[C@H](C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(CC5CCC5)C(=O)C(=O)N)C(C)(C)C
InChI
InChI=1S/C37H52N6O7/c1-36(2,3)26(19-43-32(47)23-14-7-8-15-24(23)33(43)48)40-35(50)41-29(37(4,5)6)34(49)42-18-21-13-10-16-22(21)27(42)31(46)39-25(28(44)30(38)45)17-20-11-9-12-20/h7-8,14-15,20-22,25-27,29H,9-13,16-19H2,1-6H3,(H2,38,45)(H,39,46)(H2,40,41,50)/t21-,22-,25?,26+,27-,29+/m0/s1
InChIKey
KFAGKWXINMRUQW-CTNUACJYSA-N
Compound name
(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

692.3898 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.39708 258.6
[M+Na]+ 715.37902 261.7
[M-H]- 691.38252 259.9
[M+NH4]+ 710.42362 261.0
[M+K]+ 731.35296 262.2
[M+H-H2O]+ 675.38706 237.5
[M+HCOO]- 737.38800 261.9
[M+CH3COO]- 751.40365 288.7
[M+Na-2H]- 713.36447 272.5
[M]+ 692.38925 283.1
[M]- 692.39035 283.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.