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

literature stripe

Patent stripe

patents stripe