CID 11331477

Schembl14264381

Structural Information

Molecular Formula
C37H60N6O7
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3C(=O)CC(CC3=O)(C)C)C(C)(C)C
InChI
InChI=1S/C37H60N6O7/c1-11-14-24(29(46)32(48)38-17-12-2)39-31(47)28-23-16-13-15-22(23)20-43(28)33(49)30(36(6,7)8)41-34(50)40-25(35(3,4)5)21-42-26(44)18-37(9,10)19-27(42)45/h12,22-25,28,30H,2,11,13-21H2,1,3-10H3,(H,38,48)(H,39,47)(H2,40,41,50)/t22-,23-,24?,25+,28-,30+/m0/s1
InChIKey
XHLBXVOKQXMZQU-KGCSQGSASA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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

2
Patents

700.45233 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.45961 247.6
[M+Na]+ 723.44155 249.9
[M-H]- 699.44505 248.1
[M+NH4]+ 718.48615 268.4
[M+K]+ 739.41549 244.7
[M+H-H2O]+ 683.44959 227.5
[M+HCOO]- 745.45053 255.1
[M+CH3COO]- 759.46618 292.0
[M+Na-2H]- 721.42700 268.3
[M]+ 700.45178 270.3
[M]- 700.45288 270.3
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

patents stripe