CID 107572

4666-16-4

Structural Information

Molecular Formula
C21H26N2O8
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H26N2O8/c1-21(2,3)30-18(26)12-9-15(19(27)31-23-16(24)10-11-17(23)25)22-20(28)29-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,28)/t15-/m0/s1
InChIKey
FWRRURPRGINXSY-HNNXBMFYSA-N
Compound name
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

434.1689 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17618 198.2
[M+Na]+ 457.15812 200.1
[M-H]- 433.16162 202.7
[M+NH4]+ 452.20272 207.0
[M+K]+ 473.13206 200.5
[M+H-H2O]+ 417.16616 190.1
[M+HCOO]- 479.16710 214.9
[M+CH3COO]- 493.18275 227.0
[M+Na-2H]- 455.14357 195.7
[M]+ 434.16835 202.9
[M]- 434.16945 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe