CID 493671

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][(3-methylbutyl)amino]carboxamide

Structural Information

Molecular Formula
C63H83N9O13
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)NCCC(C)C
InChI
InChI=1S/C63H83N9O13/c1-6-7-8-32-85-49-26-22-44(23-27-49)42-16-14-41(15-17-42)43-18-20-45(21-19-43)56(77)67-50-10-9-30-64-59(80)52-33-46(66-63(84)65-31-29-37(2)3)35-71(52)61(82)54(38(4)73)70-58(79)51(28-13-40-11-24-47(75)25-12-40)68-60(81)53-34-48(76)36-72(53)62(83)55(39(5)74)69-57(50)78/h11-12,14-27,37-39,46,48,50-55,73-76H,6-10,13,28-36H2,1-5H3,(H,64,80)(H,67,77)(H,68,81)(H,69,78)(H,70,79)(H2,65,66,84)/t38?,39?,46-,48+,50-,51?,52?,53?,54?,55?/m0/s1
InChIKey
QUHDHEQBGHRVKH-UGXYIXDVSA-N
Compound name
N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-26-(3-methylbutylcarbamoylamino)-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

1173.6111 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.6184 319.8
[M+Na]+ 1196.6003 325.4
[M-H]- 1172.6038 315.3
[M+NH4]+ 1191.6449 319.5
[M+K]+ 1212.5743 309.9
[M+H-H2O]+ 1156.6084 287.1
[M+HCOO]- 1218.6093 319.1
[M+CH3COO]- 1232.6250 320.6
[M+Na-2H]- 1194.5858 328.7
[M]+ 1173.6106 340.6
[M]- 1173.6116 340.6
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.