CID 493670

N-[(11s,19s,26r)-7,22-bis(hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)-3,6,9,15,21,24-hexaazatricyclo[22.3.0.0<9,13>]heptacos-11-yl](phenylamino)carboxamide

Structural Information

Molecular Formula
C64H77N9O13
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)C(C)O)NC(=O)NC8=CC=CC=C8
InChI
InChI=1S/C64H77N9O13/c1-4-5-9-33-86-50-29-25-44(26-30-50)42-19-17-41(18-20-42)43-21-23-45(24-22-43)57(78)68-51-13-10-32-65-60(81)53-34-47(67-64(85)66-46-11-7-6-8-12-46)36-72(53)62(83)55(38(2)74)71-59(80)52(31-16-40-14-27-48(76)28-15-40)69-61(82)54-35-49(77)37-73(54)63(84)56(39(3)75)70-58(51)79/h6-8,11-12,14-15,17-30,38-39,47,49,51-56,74-77H,4-5,9-10,13,16,31-37H2,1-3H3,(H,65,81)(H,68,78)(H,69,82)(H,70,79)(H,71,80)(H2,66,67,85)/t38?,39?,47-,49+,51-,52?,53?,54?,55?,56?/m0/s1
InChIKey
FPRCWBBOUCSNLU-AIBRKGKTSA-N
Compound name
N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-26-(phenylcarbamoylamino)-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

1179.5641 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.5714 309.3
[M+Na]+ 1202.5533 316.5
[M-H]- 1178.5568 305.3
[M+NH4]+ 1197.5979 309.8
[M+K]+ 1218.5273 301.1
[M+H-H2O]+ 1162.5614 276.7
[M+HCOO]- 1224.5623 309.5
[M+CH3COO]- 1238.5780 311.3
[M+Na-2H]- 1200.5388 318.4
[M]+ 1179.5636 332.7
[M]- 1179.5646 332.7
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.