CID 497480

[(3as,6ar)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-1-yl] (2s)-2-[[(2s)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C21H36N4O7S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C21H36N4O7S/c1-8-14-18-15(25(20(14)28)33(7,30)31)9-10-24(18)32-21(29)17(12(4)5)23-19(27)16(11(2)3)22-13(6)26/h11-12,14-18H,8-10H2,1-7H3,(H,22,26)(H,23,27)/t14?,15-,16-,17-,18+/m0/s1
InChIKey
MGKJOMAAXDVZQH-VFGIFXOCSA-N
Compound name
[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl] (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.23047 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.23775 213.0
[M+Na]+ 511.21969 213.2
[M-H]- 487.22319 213.9
[M+NH4]+ 506.26429 221.7
[M+K]+ 527.19363 214.3
[M+H-H2O]+ 471.22773 208.5
[M+HCOO]- 533.22867 218.7
[M+CH3COO]- 547.24432 244.3
[M+Na-2H]- 509.20514 204.6
[M]+ 488.22992 217.8
[M]- 488.23102 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.