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]+ 443.217676 208.3
[M+Na]+ 465.199618 207.6
[M-H]- 441.203124 211.9
[M+NH4]+ 460.244223 214.8
[M+K]+ 481.173558 206.8
[M+H-H2O]+ 425.207660 198.5
[M+HCOO]- 487.208601 225.5
[M+CH3COO]- 501.224251 233.7
[M+Na-2H]- 463.185066 204.1
[M]+ 442.20985142 210.2
[M]- 442.21094858 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.