CID 493699

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

Structural Information

Molecular Formula
C61H88N10O11
SMILES
CCCCCC(CCCCC)C1=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/C61H88N10O11/c1-5-7-9-12-41(13-10-8-6-2)42-18-22-45(23-19-42)68-30-32-69(33-31-68)46-24-20-43(21-25-46)55(76)64-49-14-11-29-63-58(79)51-34-44(62)36-70(51)60(81)53(38(3)72)67-57(78)50(28-17-40-15-26-47(74)27-16-40)65-59(80)52-35-48(75)37-71(52)61(82)54(39(4)73)66-56(49)77/h15-16,18-27,38-39,41,44,48-54,72-75H,5-14,17,28-37,62H2,1-4H3,(H,63,79)(H,64,76)(H,65,80)(H,66,77)(H,67,78)/t38?,39?,44-,48+,49-,50?,51?,52?,53?,54?/m0/s1
InChIKey
PROQPNOMWYLMPE-GBZSJQLFSA-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-undecan-6-ylphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1136.6635 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1137.6708 312.0
[M+Na]+ 1159.6527 316.6
[M-H]- 1135.6562 302.3
[M+NH4]+ 1154.6973 309.8
[M+K]+ 1175.6267 299.9
[M+H-H2O]+ 1119.6608 279.6
[M+HCOO]- 1181.6617 309.6
[M+CH3COO]- 1195.6774 311.4
[M+Na-2H]- 1157.6382 313.8
[M]+ 1136.6630 326.4
[M]- 1136.6640 326.4
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.