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]+ 302.142046 168.0
[M+Na]+ 324.123988 168.1
[M-H]- 300.127494 160.3
[M+NH4]+ 319.168593 189.0
[M+K]+ 340.097928 166.1
[M+H-H2O]+ 284.132030 164.1
[M+HCOO]- 346.132971 167.8
[M+CH3COO]- 360.148621 206.3
[M+Na-2H]- 322.109436 179.2
[M]+ 301.13422142 171.7
[M]- 301.13531858 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.