CID 135571056

57272-87-4

Structural Information

Molecular Formula
C52H64N6O10S3
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)NS(=O)(=O)C4=CC=C(C=C4)N=NC5=CC(=C(C6=C5C(=CC=C6)NS(=O)(=O)C)O)S(=O)(=O)NC(C)(C)C)O)C(C)(C)CC
InChI
InChI=1S/C52H64N6O10S3/c1-11-51(6,7)33-22-27-44(40(30-33)52(8,9)12-2)68-29-16-15-28-53-49(61)39-31-42(36-18-13-14-19-37(36)47(39)59)57-70(64,65)35-25-23-34(24-26-35)54-55-43-32-45(71(66,67)58-50(3,4)5)48(60)38-20-17-21-41(46(38)43)56-69(10,62)63/h13-14,17-27,30-32,56-60H,11-12,15-16,28-29H2,1-10H3,(H,53,61)
InChIKey
ARSHRBQRJSJSMT-UHFFFAOYSA-N
Compound name
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.3846 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.3919 304.5
[M+Na]+ 1051.3738 320.7
[M-H]- 1027.3773 311.1
[M+NH4]+ 1046.4184 312.6
[M+K]+ 1067.3478 303.4
[M+H-H2O]+ 1011.3819 288.6
[M+HCOO]- 1073.3828 312.7
[M+CH3COO]- 1087.3985 314.5
[M+Na-2H]- 1049.3593 332.9
[M]+ 1028.3841 351.1
[M]- 1028.3851 351.1
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.