CID 393368

Nsc695176

Structural Information

Molecular Formula
C28H22N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCN)C2=CC3=C4C5C6=C(C=CC=C6OC4=C2)OC7=C5C(=CC=C7)O3
InChI
InChI=1S/C28H22N2O5S/c1-16-8-10-18(11-9-16)36(31,32)30(13-12-29)17-14-23-27-24(15-17)35-22-7-3-5-20-26(22)28(27)25-19(33-20)4-2-6-21(25)34-23/h2-11,14-15,28H,12-13,29H2,1H3
InChIKey
BUGVTHSRUAINBM-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-4-methyl-N-(8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.12494 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.13222 212.1
[M+Na]+ 521.11416 217.1
[M-H]- 497.11766 220.8
[M+NH4]+ 516.15876 219.7
[M+K]+ 537.08810 217.6
[M+H-H2O]+ 481.12220 200.5
[M+HCOO]- 543.12314 217.7
[M+CH3COO]- 557.13879 218.8
[M+Na-2H]- 519.09961 222.1
[M]+ 498.12439 220.4
[M]- 498.12549 220.4
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.