CID 493679

N-[amino-[3-(dimethylamino)propyl]-hydroxy-(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C60H79N9O11
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=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)CCCN(C)C)N
InChI
InChI=1S/C60H79N9O11/c1-5-6-7-32-80-47-27-23-42(24-28-47)40-17-15-39(16-18-40)41-19-21-43(22-20-41)54(73)63-48-10-8-30-62-57(76)51-33-44(61)35-68(51)59(78)50(11-9-31-67(3)4)65-55(74)49(29-14-38-12-25-45(71)26-13-38)64-58(77)52-34-46(72)36-69(52)60(79)53(37(2)70)66-56(48)75/h12-13,15-28,37,44,46,48-53,70-72H,5-11,14,29-36,61H2,1-4H3,(H,62,76)(H,63,73)(H,64,77)(H,65,74)(H,66,75)/t37?,44-,46+,48-,49?,50?,51?,52?,53?/m0/s1
InChIKey
KIZIGTKUNBSOBD-JMOOSDPKSA-N
Compound name
N-[(11R,18S,26S)-26-amino-3-[3-(dimethylamino)propyl]-11-hydroxy-15-(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1101.5898 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.5971 313.0
[M+Na]+ 1124.5790 319.9
[M-H]- 1100.5825 306.9
[M+NH4]+ 1119.6236 312.8
[M+K]+ 1140.5530 304.1
[M+H-H2O]+ 1084.5871 280.9
[M+HCOO]- 1146.5880 312.5
[M+CH3COO]- 1160.6037 314.3
[M+Na-2H]- 1122.5645 320.0
[M]+ 1101.5893 333.2
[M]- 1101.5903 333.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.