CID 493651

N-{(18s,11r)-3,15-bis(hydroxyethyl)-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacos-18-yl}{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C57H71N7O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5CCCN5C(=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
InChI
InChI=1S/C57H71N7O12/c1-4-5-6-31-76-44-26-22-40(23-27-44)38-16-14-37(15-17-38)39-18-20-41(21-19-39)51(69)59-45-9-7-29-58-54(72)47-10-8-30-63(47)56(74)49(34(2)65)61-53(71)46(28-13-36-11-24-42(67)25-12-36)60-55(73)48-32-43(68)33-64(48)57(75)50(35(3)66)62-52(45)70/h11-12,14-27,34-35,43,45-50,65-68H,4-10,13,28-33H2,1-3H3,(H,58,72)(H,59,69)(H,60,73)(H,61,71)(H,62,70)/t34?,35?,43-,45+,46?,47?,48?,49?,50?/m1/s1
InChIKey
YUIFRQGKMVPYDJ-CKSHTYGPSA-N
Compound name
N-[(11R,18S)-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-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1045.5161 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5234 297.1
[M+Na]+ 1068.5053 304.2
[M-H]- 1044.5088 291.0
[M+NH4]+ 1063.5499 296.8
[M+K]+ 1084.4793 287.3
[M+H-H2O]+ 1028.5134 265.3
[M+HCOO]- 1090.5143 297.0
[M+CH3COO]- 1104.5300 299.2
[M+Na-2H]- 1066.4908 299.7
[M]+ 1045.5156 314.4
[M]- 1045.5166 314.4
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.