CID 493702

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

Structural Information

Molecular Formula
C58H82N10O12
SMILES
CCCCCCCCON1CCN(CC1)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)C(C)O)N
InChI
InChI=1S/C58H82N10O12/c1-4-5-6-7-8-9-31-80-66-29-27-65(28-30-66)43-21-19-40(20-22-43)39-15-17-41(18-16-39)52(73)61-46-11-10-26-60-55(76)48-32-42(59)34-67(48)57(78)50(36(2)69)64-54(75)47(25-14-38-12-23-44(71)24-13-38)62-56(77)49-33-45(72)35-68(49)58(79)51(37(3)70)63-53(46)74/h12-13,15-24,36-37,42,45-51,69-72H,4-11,14,25-35,59H2,1-3H3,(H,60,76)(H,61,73)(H,62,77)(H,63,74)(H,64,75)/t36?,37?,42-,45+,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
SHAYSJMQRFCPGA-PJBLPKSLSA-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-octoxypiperazin-1-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1110.6113 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.6186 305.1
[M+Na]+ 1133.6005 309.5
[M-H]- 1109.6040 294.6
[M+NH4]+ 1128.6451 302.6
[M+K]+ 1149.5745 293.4
[M+H-H2O]+ 1093.6086 273.2
[M+HCOO]- 1155.6095 302.5
[M+CH3COO]- 1169.6252 304.5
[M+Na-2H]- 1131.5860 305.7
[M]+ 1110.6108 316.8
[M]- 1110.6118 316.8
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.