CID 16129820

Nsc683343

Structural Information

Molecular Formula
C107H118N4O20S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCN(CC3=CC=CC=C3OCCOCCOC4=C5CC6=CC=CC7=C6OCCOCCOC8=CC=CC=C8CN(CCCN(CC9=CC=CC=C9OCCOCCOC1=C(CC3=CC=CC(=C3OCCOCCOC3=CC=CC=C3C2)C7)C=CC=C1CC4=CC=C5)S(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C107H118N4O20S4/c1-80-36-44-96(45-37-80)132(112,113)108-52-13-14-53-109(133(114,115)97-46-38-81(2)39-47-97)77-93-21-6-10-33-101(93)125-65-57-121-61-69-129-105-86-26-16-27-87(105)75-91-31-18-29-89-73-85-25-15-24-84(104(85)128-68-60-120-56-64-124-100-32-9-5-20-92(100)76-108)72-88-28-17-30-90(74-86)106(88)130-70-62-122-58-66-126-102-34-11-7-22-94(102)78-110(134(116,117)98-48-40-82(3)41-49-98)54-19-55-111(135(118,119)99-50-42-83(4)43-51-99)79-95-23-8-12-35-103(95)127-67-59-123-63-71-131-107(89)91/h5-12,15-18,20-51H,13-14,19,52-79H2,1-4H3
InChIKey
FCEBCMQYFZQGTH-UHFFFAOYSA-N
Compound name
17,22,64,68-tetrakis-(4-methylphenyl)sulfonyl-3,6,9,30,33,36,50,53,56,76,79,82-dodecaoxa-17,22,64,68-tetrazaundecacyclo[46.45.1.138,84.02,90.010,15.024,29.037,42.044,49.057,62.070,75.083,88]pentanonaconta-1(93),2(90),10,12,14,24,26,28,37,39,41,44,46,48,57,59,61,70,72,74,83(88),84,86,91-tetracosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1906.7222 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1907.7295 289.6
[M+Na]+ 1929.7114 297.7
[M-H]- 1905.7149 292.4
[M+NH4]+ 1924.7560 293.1
[M+K]+ 1945.6854 292.4
[M+H-H2O]+ 1889.7195 290.8
[M+HCOO]- 1951.7204 293.5
[M+CH3COO]- 1965.7361 294.1
[M+Na-2H]- 1927.6969 294.8
[M]+ 1906.7217 298.0
[M]- 1906.7227 298.0
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.