CID 456009

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

Structural Information

Molecular Formula
C19H34N2O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)CCC(CCC(=O)N[C@@H](C(C)C)C(=O)OC)O
InChI
InChI=1S/C19H34N2O7/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/h11-13,16-17,22H,7-10H2,1-6H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
InChIKey
WAPVHXGTGJQVSC-IRXDYDNUSA-N
Compound name
methyl (2S)-2-[[4-hydroxy-7-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.2366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24388 206.2
[M+Na]+ 425.22582 218.4
[M-H]- 401.22932 214.2
[M+NH4]+ 420.27042 218.1
[M+K]+ 441.19976 213.6
[M+H-H2O]+ 385.23386 209.9
[M+HCOO]- 447.23480 198.4
[M+CH3COO]- 461.25045 230.0
[M+Na-2H]- 423.21127 200.4
[M]+ 402.23605 202.3
[M]- 402.23715 202.3
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.