CID 11262555

Schembl8280593

Structural Information

Molecular Formula
C37H60N6O7
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN4C(=O)CC(CC4=O)(C)C)C(C)(C)C
InChI
InChI=1S/C37H60N6O7/c1-10-12-24(29(46)32(48)38-22-15-16-22)39-31(47)28-23-14-11-13-21(23)19-43(28)33(49)30(36(5,6)7)41-34(50)40-25(35(2,3)4)20-42-26(44)17-37(8,9)18-27(42)45/h21-25,28,30H,10-20H2,1-9H3,(H,38,48)(H,39,47)(H2,40,41,50)/t21-,23-,24-,25+,28-,30+/m0/s1
InChIKey
VAHVRQDZGUPKBR-AMBJYNMOSA-N
Compound name
(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-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

4
Patents

700.45233 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.45961 236.5
[M+Na]+ 723.44155 241.5
[M-H]- 699.44505 237.6
[M+NH4]+ 718.48615 239.1
[M+K]+ 739.41549 235.5
[M+H-H2O]+ 683.44959 214.6
[M+HCOO]- 745.45053 240.7
[M+CH3COO]- 759.46618 289.7
[M+Na-2H]- 721.42700 258.3
[M]+ 700.45178 258.6
[M]- 700.45288 258.6
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