CID 177842950

154043-92-2

Structural Information

Molecular Formula
C36H24O9S3
SMILES
C1=CC2=CC=C1OC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)OC5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC7=CC=C(S2(=O)=O)C=C7
InChI
InChI=1S/C36H24O9S3/c37-46(38)31-13-1-25(2-14-31)43-26-3-15-33(16-4-26)47(39,40)34-19-7-29(8-20-34)45-30-11-23-36(24-12-30)48(41,42)35-21-9-28(10-22-35)44-27-5-17-32(46)18-6-27/h1-24H
InChIKey
LZTVYZRXKXHBFA-UHFFFAOYSA-N
Compound name
2,12,22-trioxa-7lambda6,17lambda6,27lambda6-trithiaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene 7,7,17,17,27,27-hexaoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.0582 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.065476 292.8
[M+Na]+ 719.047418 306.1
[M-H]- 695.050924 296.4
[M+NH4]+ 714.092023 297.2
[M+K]+ 735.021358 289.4
[M+H-H2O]+ 679.055460 289.4
[M+HCOO]- 741.056401 297.8
[M+CH3COO]- 755.072051 298.5
[M+Na-2H]- 717.032866 296.5
[M]+ 696.05765142 303.4
[M]- 696.05874858 303.4
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.