CID 3013735

16948-09-7

Structural Information

Molecular Formula
C18H28N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C18H28N2O6S/c1-13-8-10-14(11-9-13)27(24,25)20-15(16(21)22)7-5-6-12-19-17(23)26-18(2,3)4/h8-11,15,20H,5-7,12H2,1-4H3,(H,19,23)(H,21,22)/t15-/m0/s1
InChIKey
GJXKBGKAUIMAKK-HNNXBMFYSA-N
Compound name
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

400.1668 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17408 193.1
[M+Na]+ 423.15602 195.0
[M-H]- 399.15952 194.0
[M+NH4]+ 418.20062 202.7
[M+K]+ 439.12996 192.9
[M+H-H2O]+ 383.16406 185.7
[M+HCOO]- 445.16500 205.6
[M+CH3COO]- 459.18065 221.5
[M+Na-2H]- 421.14147 193.5
[M]+ 400.16625 197.7
[M]- 400.16735 197.7
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.