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 163.4
[M+Na]+ 324.12399 168.3
[M+NH4]+ 319.16859 173.3
[M+K]+ 340.09793 160.0
[M-H]- 300.12749 158.5
[M+Na-2H]- 322.10944 159.1
[M]+ 301.13422 163.0
[M]- 301.13532 163.0
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.