CID 11284744

Schembl8280404

Structural Information

Molecular Formula
C31H49N5O6
SMILES
CC(C)[C@@H](C(=O)C1CC1)NC(=O)N[C@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)NC(CC4CCC4)C(=O)C(=O)N)C(C)(C)C
InChI
InChI=1S/C31H49N5O6/c1-16(2)22(24(37)18-12-13-18)34-30(42)35-26(31(3,4)5)29(41)36-15-19-10-7-11-20(19)23(36)28(40)33-21(25(38)27(32)39)14-17-8-6-9-17/h16-23,26H,6-15H2,1-5H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21?,22-,23-,26+/m0/s1
InChIKey
IOCDMHYRTJGWNY-UEMMTVRFSA-N
Compound name
(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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

587.3683 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.37558 239.3
[M+Na]+ 610.35752 229.9
[M-H]- 586.36102 244.3
[M+NH4]+ 605.40212 232.1
[M+K]+ 626.33146 232.8
[M+H-H2O]+ 570.36556 228.0
[M+HCOO]- 632.36650 244.3
[M+CH3COO]- 646.38215 270.4
[M+Na-2H]- 608.34297 225.2
[M]+ 587.36775 244.1
[M]- 587.36885 244.1
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

patents stripe