CID 44149998

146504-32-7

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
1
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 343.5
[M+Na]+ 1631.7210 345.2
[M+NH4]+ 1626.7656 344.9
[M+K]+ 1647.6950 344.8
[M-H]- 1607.7245 344.5
[M+Na-2H]- 1629.7065 350.2
[M]+ 1608.7313 345.0
[M]- 1608.7323 345.0
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.