CID 493687

N-[amino-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-(4-dodecoxyphenyl)benzamide

Structural Information

Molecular Formula
C58H82N8O12
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CCCNC(=O)C4C[C@@H](CN4C(=O)C(NC(=O)C(NC(=O)C5C[C@H](CN5C(=O)C(NC3=O)C(C)O)O)CCC6=CC=C(C=C6)O)C(C)O)N
InChI
InChI=1S/C58H82N8O12/c1-4-5-6-7-8-9-10-11-12-13-31-78-45-27-23-40(24-28-45)39-19-21-41(22-20-39)52(71)61-46-15-14-30-60-55(74)48-32-42(59)34-65(48)57(76)50(36(2)67)64-54(73)47(29-18-38-16-25-43(69)26-17-38)62-56(75)49-33-44(70)35-66(49)58(77)51(37(3)68)63-53(46)72/h16-17,19-28,36-37,42,44,46-51,67-70H,4-15,18,29-35,59H2,1-3H3,(H,60,74)(H,61,71)(H,62,75)(H,63,72)(H,64,73)/t36?,37?,42-,44+,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
JPTWUZLAQKMCMV-UTPZTJFGSA-N
Compound name
N-[(11R,18S,26S)-26-amino-11-hydroxy-3,15-bis(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-dodecoxyphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1082.6052 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.6125 313.0
[M+Na]+ 1105.5944 318.0
[M-H]- 1081.5979 305.2
[M+NH4]+ 1100.6390 311.4
[M+K]+ 1121.5684 302.8
[M+H-H2O]+ 1065.6025 281.1
[M+HCOO]- 1127.6034 311.2
[M+CH3COO]- 1141.6191 313.1
[M+Na-2H]- 1103.5799 316.7
[M]+ 1082.6047 326.1
[M]- 1082.6057 326.1
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.