CID 376528

Nsc657487

Structural Information

Molecular Formula
C21H27NO7S
SMILES
CC1=CC(=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)OCCOCCOCCOCCO3
InChI
InChI=1S/C21H27NO7S/c1-17-3-2-4-18(15-17)22-30(23,24)19-5-6-20-21(16-19)29-14-12-27-10-8-25-7-9-26-11-13-28-20/h2-6,15-16,22H,7-14H2,1H3
InChIKey
WUMWYQXFXMWTPA-UHFFFAOYSA-N
Compound name
N-(3-methylphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.15082 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.15810 195.9
[M+Na]+ 460.14004 199.6
[M-H]- 436.14354 204.2
[M+NH4]+ 455.18464 196.3
[M+K]+ 476.11398 203.5
[M+H-H2O]+ 420.14808 192.8
[M+HCOO]- 482.14902 203.5
[M+CH3COO]- 496.16467 203.2
[M+Na-2H]- 458.12549 201.6
[M]+ 437.15027 194.7
[M]- 437.15137 194.7
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.