CID 177842927

134551-52-3

Structural Information

Molecular Formula
C48H32O12S4
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(C=C7)S(=O)(=O)C8=CC=C(C=C8)OC9=CC=C(S2(=O)=O)C=C9
InChI
InChI=1S/C48H32O12S4/c49-61(50)41-17-1-33(2-18-41)57-34-3-19-43(20-4-34)62(51,52)44-23-7-37(8-24-44)59-38-11-27-47(28-12-38)64(55,56)48-31-15-40(16-32-48)60-39-13-29-46(30-14-39)63(53,54)45-25-9-36(10-26-45)58-35-5-21-42(61)22-6-35/h1-32H
InChIKey
UUDUHNUKZNSVNA-UHFFFAOYSA-N
Compound name
2,12,22,32-tetraoxa-7lambda6,17lambda6,27lambda6,37lambda6-tetrathianonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentaconta-1(40),3(56),4,6(55),8(54),9,11(53),13(52),14,16(51),18(50),19,21(49),23,25,28,30,33,35,38,41,43,45,47-tetracosaene 7,7,17,17,27,27,37,37-octaoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.07764 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.084916 300.2
[M+Na]+ 951.066858 303.5
[M-H]- 927.070364 301.5
[M+NH4]+ 946.111463 301.7
[M+K]+ 967.040798 301.2
[M+H-H2O]+ 911.074900 299.7
[M+HCOO]- 973.075841 302.1
[M+CH3COO]- 987.091491 302.5
[M+Na-2H]- 949.052306 302.1
[M]+ 928.07709142 304.6
[M]- 928.07818858 304.6
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.