CID 135571038

42905-20-4

Structural Information

Molecular Formula
C54H58N6O12S3
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)NS(=O)(=O)C4=CC=CC(=C4)S(=O)(=O)NC5=CC=CC6=C(C=CC(=C65)N=NC7=C(C=C(C=C7)[N+](=O)[O-])S(=O)(=O)C)O)O)C(C)(C)CC
InChI
InChI=1S/C54H58N6O12S3/c1-8-53(3,4)34-22-27-48(42(30-34)54(5,6)9-2)72-29-13-12-28-55-52(63)41-33-46(38-18-10-11-19-39(38)51(41)62)59-75(70,71)37-17-14-16-36(32-37)74(68,69)58-45-21-15-20-40-47(61)26-25-44(50(40)45)57-56-43-24-23-35(60(64)65)31-49(43)73(7,66)67/h10-11,14-27,30-33,58-59,61-62H,8-9,12-13,28-29H2,1-7H3,(H,55,63)
InChIKey
GZQJDLAHWMRYIG-UHFFFAOYSA-N
Compound name
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[[3-[[5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]phenyl]sulfonylamino]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1078.3275 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.3348 296.1
[M+Na]+ 1101.3167 303.7
[M+NH4]+ 1096.3613 301.8
[M+K]+ 1117.2907 300.6
[M-H]- 1077.3202 297.6
[M+Na-2H]- 1099.3022 322.8
[M]+ 1078.3270 300.7
[M]- 1078.3280 300.7
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.