CID 493643

4-[4-(4-pentoxyphenyl)phenyl]-n-[trihydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]benzamide

Structural Information

Molecular Formula
C56H69N7O14
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5[C@H]([C@H](N5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)O)O
InChI
InChI=1S/C56H69N7O14/c1-4-5-6-28-77-41-24-20-37(21-25-41)35-14-12-34(13-15-35)36-16-18-38(19-17-36)49(69)58-42-8-7-27-57-53(73)47-48(68)56(76)63(47)55(75)46(32(3)65)61-51(71)43(26-11-33-9-22-39(66)23-10-33)59-52(72)44-29-40(67)30-62(44)54(74)45(31(2)64)60-50(42)70/h9-10,12-25,31-32,40,42-48,56,64-68,76H,4-8,11,26-30H2,1-3H3,(H,57,73)(H,58,69)(H,59,72)(H,60,70)(H,61,71)/t31?,32?,40-,42+,43?,44?,45?,46?,47?,48-,56-/m1/s1
InChIKey
DEKHWOHJIRYCPK-WQSWDXHDSA-N
Compound name
4-[4-(4-pentoxyphenyl)phenyl]-N-[(10R,11R,18S,25R)-10,11,25-trihydroxy-7,21-bis(1-hydroxyethyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,13,19,22-hexaoxo-3,6,9,14,20,23-hexazatricyclo[21.3.0.09,12]hexacosan-18-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1063.4902 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.4975 304.4
[M+Na]+ 1086.4794 310.3
[M-H]- 1062.4829 297.4
[M+NH4]+ 1081.5240 303.2
[M+K]+ 1102.4534 290.6
[M+H-H2O]+ 1046.4875 273.7
[M+HCOO]- 1108.4884 303.3
[M+CH3COO]- 1122.5041 305.4
[M+Na-2H]- 1084.4649 309.3
[M]+ 1063.4897 318.9
[M]- 1063.4907 318.9
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.