CID 513154

L-valine, n-[[[(1s)-1-[[(3a'r,6a's)-1'-(cyclopropylcarbonyl)hexahydro-2'-oxospiro[cyclobutane-1,3'(4'h)-pyrrolo[3,2-b]pyrrol]-4'-yl]carbonyl]-2-methylpropyl]amino]carbonyl]-, methyl ester

Structural Information

Molecular Formula
C25H38N4O6
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C25H38N4O6/c1-13(2)17(26-24(34)27-18(14(3)4)22(32)35-5)21(31)28-12-9-16-19(28)25(10-6-11-25)23(33)29(16)20(30)15-7-8-15/h13-19H,6-12H2,1-5H3,(H2,26,27,34)/t16-,17-,18-,19-/m0/s1
InChIKey
VVIKMCUWZGFARI-VJANTYMQSA-N
Compound name
methyl (2S)-2-[[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.27914 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.28642 222.9
[M+Na]+ 513.26836 220.5
[M-H]- 489.27186 227.9
[M+NH4]+ 508.31296 221.9
[M+K]+ 529.24230 221.9
[M+H-H2O]+ 473.27640 213.3
[M+HCOO]- 535.27734 229.8
[M+CH3COO]- 549.29299 247.5
[M+Na-2H]- 511.25381 211.4
[M]+ 490.27859 232.2
[M]- 490.27969 232.2
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.