CID 11193106

Schembl8279754

Structural Information

Molecular Formula
C31H54N6O7S
SMILES
CC(C)(C)[C@@H](CN(C)S(=O)(=O)C)NC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC3CCC3)C(=O)C(=O)N)C(C)(C)C
InChI
InChI=1S/C31H54N6O7S/c1-30(2,3)22(17-36(7)45(8,43)44)34-29(42)35-25(31(4,5)6)28(41)37-16-19-13-10-14-20(19)23(37)27(40)33-21(24(38)26(32)39)15-18-11-9-12-18/h18-23,25H,9-17H2,1-8H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21?,22+,23-,25+/m0/s1
InChIKey
LJYJXIICZRLZBG-AKLXRQNQSA-N
Compound name
(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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

654.37744 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.38472 262.6
[M+Na]+ 677.36666 246.5
[M-H]- 653.37016 244.2
[M+NH4]+ 672.41126 243.4
[M+K]+ 693.34060 257.4
[M+H-H2O]+ 637.37470 249.3
[M+HCOO]- 699.37564 226.3
[M+CH3COO]- 713.39129 282.2
[M+Na-2H]- 675.35211 265.2
[M]+ 654.37689 272.7
[M]- 654.37799 272.7
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