CID 456023

L-val-ome 3oxopen(co)2 deriv.

Structural Information

Molecular Formula
C19H32N2O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)CCC(=O)CCC(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C19H32N2O7/c1-11(2)16(18(25)27-5)20-14(23)9-7-13(22)8-10-15(24)21-17(12(3)4)19(26)28-6/h11-12,16-17H,7-10H2,1-6H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
InChIKey
DQLHLKRGVNFSNV-IRXDYDNUSA-N
Compound name
methyl (2S)-2-[[7-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4,7-dioxoheptanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22095 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22823 205.3
[M+Na]+ 423.21017 219.1
[M-H]- 399.21367 214.5
[M+NH4]+ 418.25477 219.9
[M+K]+ 439.18411 213.8
[M+H-H2O]+ 383.21821 210.3
[M+HCOO]- 445.21915 199.9
[M+CH3COO]- 459.23480 231.4
[M+Na-2H]- 421.19562 200.7
[M]+ 400.22040 202.7
[M]- 400.22150 202.7
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

No patent data available for this compound.