CID 10527236

L-valine, n-[[(1s,2r,3r)-2-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]amino]-3-hydroxycyclopentyl]acetyl]-, methyl ester

Structural Information

Molecular Formula
C21H37N3O7
SMILES
C[C@@H](C(=O)N[C@@H]1[C@@H](CC[C@H]1O)CC(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H37N3O7/c1-11(2)16(19(28)30-7)23-15(26)10-13-8-9-14(25)17(13)24-18(27)12(3)22-20(29)31-21(4,5)6/h11-14,16-17,25H,8-10H2,1-7H3,(H,22,29)(H,23,26)(H,24,27)/t12-,13-,14+,16-,17+/m0/s1
InChIKey
OBJDGJSTXMGRIQ-GFISCPRKSA-N
Compound name
methyl (2S)-2-[[2-[(1S,2R,3R)-3-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentyl]acetyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.26315 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.27043 206.5
[M+Na]+ 466.25237 204.6
[M-H]- 442.25587 207.1
[M+NH4]+ 461.29697 221.7
[M+K]+ 482.22631 207.0
[M+H-H2O]+ 426.26041 200.1
[M+HCOO]- 488.26135 211.4
[M+CH3COO]- 502.27700 237.8
[M+Na-2H]- 464.23782 198.6
[M]+ 443.26260 207.0
[M]- 443.26370 207.0
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

No patent data available for this compound.