CID 44149998

2-propanol, 1,1',1'',1'''-(sulfonylbis(4,1-phenylenenitrilo))tetrakis(3-(4-(1-methyl-1-(4-(oxiranylmethoxy)phenyl)ethyl)phenoxy)-

Structural Information

Molecular Formula
C96H108N2O18S
SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CN(CC(COC4=CC=C(C=C4)C(C)(C)C5=CC=C(C=C5)OCC6CO6)O)C7=CC=C(C=C7)S(=O)(=O)C8=CC=C(C=C8)N(CC(COC9=CC=C(C=C9)C(C)(C)C1=CC=C(C=C1)OCC1CO1)O)CC(COC1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OCC1CO1)O)O
InChI
InChI=1S/C96H108N2O18S/c1-93(2,69-17-37-83(38-18-69)109-57-87-61-113-87)65-9-29-79(30-10-65)105-53-75(99)49-97(50-76(100)54-106-80-31-11-66(12-32-80)94(3,4)70-19-39-84(40-20-70)110-58-88-62-114-88)73-25-45-91(46-26-73)117(103,104)92-47-27-74(28-48-92)98(51-77(101)55-107-81-33-13-67(14-34-81)95(5,6)71-21-41-85(42-22-71)111-59-89-63-115-89)52-78(102)56-108-82-35-15-68(16-36-82)96(7,8)72-23-43-86(44-24-72)112-60-90-64-116-90/h9-48,75-78,87-90,99-102H,49-64H2,1-8H3
InChIKey
PSVZDGCWLMTFEU-UHFFFAOYSA-N
Compound name
1-[4-[4-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]phenyl]sulfonyl-N-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]anilino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1608.7318 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1609.7391 307.3
[M+Na]+ 1631.7210 317.8
[M-H]- 1607.7245 313.9
[M+NH4]+ 1626.7656 312.5
[M+K]+ 1647.6950 307.6
[M+H-H2O]+ 1591.7291 295.6
[M+HCOO]- 1653.7300 312.5
[M+CH3COO]- 1667.7457 313.2
[M+Na-2H]- 1629.7065 325.0
[M]+ 1608.7313 330.4
[M]- 1608.7323 330.4
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.