CID 393367

Nsc695175

Structural Information

Molecular Formula
C36H28N2O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCNC(=O)C2=C(C(=CC=C2)O)O)C3=CC4=C5C(=C3)OC6=CC=CC7=C6C5(C8=C(O7)C=CC=C8O4)C
InChI
InChI=1S/C36H28N2O8S/c1-20-12-14-22(15-13-20)47(42,43)38(17-16-37-35(41)23-6-3-7-24(39)34(23)40)21-18-29-33-30(19-21)46-28-11-5-9-26-32(28)36(33,2)31-25(44-26)8-4-10-27(31)45-29/h3-15,18-19,39-40H,16-17H2,1-2H3,(H,37,41)
InChIKey
HLYGEERGAYZBBH-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-N-[2-[(4-methylphenyl)sulfonyl-(1-methyl-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)amino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.1566 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.16388 242.7
[M+Na]+ 671.14582 244.9
[M-H]- 647.14932 251.2
[M+NH4]+ 666.19042 243.9
[M+K]+ 687.11976 248.0
[M+H-H2O]+ 631.15386 228.6
[M+HCOO]- 693.15480 243.3
[M+CH3COO]- 707.17045 245.8
[M+Na-2H]- 669.13127 252.5
[M]+ 648.15605 252.1
[M]- 648.15715 252.1
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

No patent data available for this compound.