CID 165691876

Sodium 3-[(adamantan-1-yl)carbamoyl]propane-1-sulfonate

Structural Information

Molecular Formula
C14H23NO4S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)CCCS(=O)(=O)O
InChI
InChI=1S/C14H23NO4S/c16-13(2-1-3-20(17,18)19)15-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9H2,(H,15,16)(H,17,18,19)
InChIKey
XILNXRRLUINBLF-UHFFFAOYSA-N
Compound name
4-(1-adamantylamino)-4-oxobutane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.13477 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14205 168.0
[M+Na]+ 324.12399 168.1
[M-H]- 300.12749 160.3
[M+NH4]+ 319.16859 189.0
[M+K]+ 340.09793 166.1
[M+H-H2O]+ 284.13203 164.1
[M+HCOO]- 346.13297 167.8
[M+CH3COO]- 360.14862 206.3
[M+Na-2H]- 322.10944 179.2
[M]+ 301.13422 171.7
[M]- 301.13532 171.7
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.