CID 40645642

37690-84-9

Structural Information

Molecular Formula
C24H30N2O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H30N2O6/c1-4-16(2)21(26-24(30)32-15-18-8-6-5-7-9-18)22(28)25-20(23(29)31-3)14-17-10-12-19(27)13-11-17/h5-13,16,20-21,27H,4,14-15H2,1-3H3,(H,25,28)(H,26,30)/t16-,20-,21-/m0/s1
InChIKey
DNMISKGVNCVSCQ-NDXORKPFSA-N
Compound name
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2104 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21768 208.3
[M+Na]+ 465.19962 207.6
[M-H]- 441.20312 211.9
[M+NH4]+ 460.24422 214.8
[M+K]+ 481.17356 206.8
[M+H-H2O]+ 425.20766 198.5
[M+HCOO]- 487.20860 225.5
[M+CH3COO]- 501.22425 233.7
[M+Na-2H]- 463.18507 204.1
[M]+ 442.20985 210.2
[M]- 442.21095 210.2
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.