CID 3067705

Brn 5173891

Structural Information

Molecular Formula
C18H26N2O8S
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)OCC
InChI
InChI=1S/C18H26N2O8S/c1-4-26-16(21)12-11-15(17(22)27-5-2)20-29(24,25)14-9-7-13(8-10-14)19-18(23)28-6-3/h7-10,15,20H,4-6,11-12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKey
KJXXVELLSUXNNZ-HNNXBMFYSA-N
Compound name
diethyl (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.141 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14828 197.7
[M+Na]+ 453.13022 199.2
[M-H]- 429.13372 199.7
[M+NH4]+ 448.17482 206.2
[M+K]+ 469.10416 198.7
[M+H-H2O]+ 413.13826 189.1
[M+HCOO]- 475.13920 212.7
[M+CH3COO]- 489.15485 227.2
[M+Na-2H]- 451.11567 196.8
[M]+ 430.14045 206.1
[M]- 430.14155 206.1
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.