CID 44149248

97552-64-2

Structural Information

Molecular Formula
C97H110N2O16
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)CC8=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/C97H110N2O16/c1-94(2,72-21-41-86(42-22-72)108-58-90-62-112-90)68-13-33-82(34-14-68)104-54-78(100)50-98(51-79(101)55-105-83-35-15-69(16-36-83)95(3,4)73-23-43-87(44-24-73)109-59-91-63-113-91)76-29-9-66(10-30-76)49-67-11-31-77(32-12-67)99(52-80(102)56-106-84-37-17-70(18-38-84)96(5,6)74-25-45-88(46-26-74)110-60-92-64-114-92)53-81(103)57-107-85-39-19-71(20-40-85)97(7,8)75-27-47-89(48-28-75)111-61-93-65-115-93/h9-48,78-81,90-93,100-103H,49-65H2,1-8H3
InChIKey
WIMBSVAMVGTRRO-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]methyl]-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

1558.7855 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1559.7928 304.4
[M+Na]+ 1581.7747 314.5
[M-H]- 1557.7782 310.5
[M+NH4]+ 1576.8193 309.3
[M+K]+ 1597.7487 304.8
[M+H-H2O]+ 1541.7828 292.3
[M+HCOO]- 1603.7837 309.4
[M+CH3COO]- 1617.7994 310.2
[M+Na-2H]- 1579.7602 322.4
[M]+ 1558.7850 326.9
[M]- 1558.7860 326.9
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.