CID 136056729

212335-63-2

Structural Information

Molecular Formula
C86H137N9O15S7
SMILES
CCCCCCCCCCCCCCCCCCN1CC(SC1C2=C(C=CC(=C2)S(=O)(=O)NCCCN(CCCNS(=O)(=O)C3=CC(=C(C=C3)O)C4N(CC(S4)(C)C)CCCCCCCCCCCCCCCCCC)S(=O)(=O)C5=C(C6=C(C(=CC=C6)NS(=O)(=O)C)C(=C5)N=NC7=C(C=C(C=C7)OC)S(=O)(=O)N8CCOCC8)O)O)(C)C
InChI
InChI=1S/C86H137N9O15S7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-54-92-66-85(3,4)111-83(92)72-63-69(47-50-77(72)96)114(101,102)87-52-42-56-94(57-43-53-88-115(103,104)70-48-51-78(97)73(64-70)84-93(67-86(5,6)112-84)55-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)117(107,108)80-65-76(81-71(82(80)98)44-41-45-75(81)91-113(8,99)100)90-89-74-49-46-68(109-7)62-79(74)116(105,106)95-58-60-110-61-59-95/h41,44-51,62-65,83-84,87-88,91,96-98H,9-40,42-43,52-61,66-67H2,1-8H3
InChIKey
MSJJWOIJNGQTGM-UHFFFAOYSA-N
Compound name
N,N-bis[3-[[3-(5,5-dimethyl-3-octadecyl-1,3-thiazolidin-2-yl)-4-hydroxyphenyl]sulfonylamino]propyl]-1-hydroxy-5-(methanesulfonamido)-4-[(4-methoxy-2-morpholin-4-ylsulfonylphenyl)diazenyl]naphthalene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1759.8279 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1760.8352 336.4
[M+Na]+ 1782.8171 352.9
[M-H]- 1758.8206 342.7
[M+NH4]+ 1777.8617 344.2
[M+K]+ 1798.7911 337.7
[M+H-H2O]+ 1742.8252 327.7
[M+HCOO]- 1804.8261 343.3
[M+CH3COO]- 1818.8418 343.6
[M+Na-2H]- 1780.8026 360.1
[M]+ 1759.8274 377.4
[M]- 1759.8284 377.4
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.