CID 493696

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

Structural Information

Molecular Formula
C62H90N10O12
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)N2CCN(CC2)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)C(C)O)N
InChI
InChI=1S/C62H90N10O12/c1-4-5-6-7-8-9-10-11-12-13-35-84-49-27-23-46(24-28-49)70-33-31-69(32-34-70)45-21-19-43(20-22-45)56(77)65-50-15-14-30-64-59(80)52-36-44(63)38-71(52)61(82)54(40(2)73)68-58(79)51(29-18-42-16-25-47(75)26-17-42)66-60(81)53-37-48(76)39-72(53)62(83)55(41(3)74)67-57(50)78/h16-17,19-28,40-41,44,48,50-55,73-76H,4-15,18,29-39,63H2,1-3H3,(H,64,80)(H,65,77)(H,66,81)(H,67,78)(H,68,79)/t40?,41?,44-,48+,50-,51?,52?,53?,54?,55?/m0/s1
InChIKey
XFJGIPCCIARUDC-RBCIYNABSA-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-(4-dodecoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1166.674 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.6813 314.9
[M+Na]+ 1189.6632 319.3
[M-H]- 1165.6667 304.5
[M+NH4]+ 1184.7078 312.3
[M+K]+ 1205.6372 302.8
[M+H-H2O]+ 1149.6713 282.8
[M+HCOO]- 1211.6722 312.1
[M+CH3COO]- 1225.6879 313.8
[M+Na-2H]- 1187.6487 315.9
[M]+ 1166.6735 326.6
[M]- 1166.6745 326.6
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.