CID 45789505

174393-75-0

Structural Information

Molecular Formula
C21H32N2O5S
SMILES
CC(=C)C(=O)NCCCCCCCCCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H32N2O5S/c1-17(2)21(25)22-16-10-8-6-4-3-5-7-9-11-20(24)23-18-12-14-19(15-13-18)29(26,27)28/h12-15H,1,3-11,16H2,2H3,(H,22,25)(H,23,24)(H,26,27,28)
InChIKey
YYQHUTGCCLLYNS-UHFFFAOYSA-N
Compound name
4-[11-(2-methylprop-2-enoylamino)undecanoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

424.2032 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21048 202.9
[M+Na]+ 447.19242 203.7
[M-H]- 423.19592 203.0
[M+NH4]+ 442.23702 211.3
[M+K]+ 463.16636 199.0
[M+H-H2O]+ 407.20046 194.5
[M+HCOO]- 469.20140 215.8
[M+CH3COO]- 483.21705 227.6
[M+Na-2H]- 445.17787 200.2
[M]+ 424.20265 207.1
[M]- 424.20375 207.1
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

patents stripe