CID 513152

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]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C28H44N4O6
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(C)(C)C
InChI
InChI=1S/C28H44N4O6/c1-15(2)19(29-26(37)30-20(16(3)4)24(35)38-27(5,6)7)23(34)31-14-11-18-21(31)28(12-8-13-28)25(36)32(18)22(33)17-9-10-17/h15-21H,8-14H2,1-7H3,(H2,29,30,37)/t18-,19-,20-,21-/m0/s1
InChIKey
ZVJWVKCPVWDZLN-TUFLPTIASA-N
Compound name
tert-butyl (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

532.3261 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.33338 232.9
[M+Na]+ 555.31532 229.5
[M-H]- 531.31882 237.6
[M+NH4]+ 550.35992 230.5
[M+K]+ 571.28926 231.2
[M+H-H2O]+ 515.32336 224.3
[M+HCOO]- 577.32430 237.4
[M+CH3COO]- 591.33995 254.9
[M+Na-2H]- 553.30077 222.0
[M]+ 532.32555 242.7
[M]- 532.32665 242.7
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.