CID 493678

N-[amino-hydroxy-(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-(1h-imidazol-4-ylmethyl)-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C59H72N10O11
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)CC8=CN=CN8)N
InChI
InChI=1S/C59H72N10O11/c1-3-4-5-27-80-46-23-19-40(20-24-46)38-13-11-37(12-14-38)39-15-17-41(18-16-39)53(73)64-47-7-6-26-62-56(76)50-28-42(60)32-68(50)58(78)49(29-43-31-61-34-63-43)66-54(74)48(25-10-36-8-21-44(71)22-9-36)65-57(77)51-30-45(72)33-69(51)59(79)52(35(2)70)67-55(47)75/h8-9,11-24,31,34-35,42,45,47-52,70-72H,3-7,10,25-30,32-33,60H2,1-2H3,(H,61,63)(H,62,76)(H,64,73)(H,65,77)(H,66,74)(H,67,75)/t35?,42-,45+,47-,48?,49?,50?,51?,52?/m0/s1
InChIKey
RBQRYUDOYYEFBJ-GUGUNQHUSA-N
Compound name
N-[(11R,18S,26S)-26-amino-11-hydroxy-15-(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-3-(1H-imidazol-5-ylmethyl)-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

1096.5382 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.5455 289.0
[M+Na]+ 1119.5274 297.1
[M-H]- 1095.5309 281.2
[M+NH4]+ 1114.5720 288.7
[M+K]+ 1135.5014 283.4
[M+H-H2O]+ 1079.5355 257.7
[M+HCOO]- 1141.5364 288.9
[M+CH3COO]- 1155.5521 291.1
[M+Na-2H]- 1117.5129 287.3
[M]+ 1096.5377 307.3
[M]- 1096.5387 307.3
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.