CID 493646

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

Structural Information

Molecular Formula
C56H68N10O12
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](N5C(=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=[N+]=[N-]
InChI
InChI=1S/C56H68N10O12/c1-4-5-6-28-78-42-24-20-38(21-25-42)36-14-12-35(13-15-36)37-16-18-39(19-17-37)50(71)59-43-8-7-27-58-53(74)46-30-47(63-64-57)66(46)56(77)49(33(3)68)62-52(73)44(26-11-34-9-22-40(69)23-10-34)60-54(75)45-29-41(70)31-65(45)55(76)48(32(2)67)61-51(43)72/h9-10,12-25,32-33,41,43-49,67-70H,4-8,11,26-31H2,1-3H3,(H,58,74)(H,59,71)(H,60,75)(H,61,72)(H,62,73)/t32?,33?,41-,43+,44?,45?,46?,47-,48?,49?/m1/s1
InChIKey
RFIAVXJQYRSXHN-CLVLBBMCSA-N
Compound name
N-[(10S,18S,25R)-10-azido-25-hydroxy-7,21-bis(1-hydroxyethyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,13,19,22-hexaoxo-3,6,9,14,20,23-hexazatricyclo[21.3.0.09,12]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1072.5018 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5091 301.1
[M+Na]+ 1095.4910 306.8
[M-H]- 1071.4945 295.6
[M+NH4]+ 1090.5356 301.5
[M+K]+ 1111.4650 289.8
[M+H-H2O]+ 1055.4991 271.6
[M+HCOO]- 1117.5000 301.6
[M+CH3COO]- 1131.5157 303.5
[M+Na-2H]- 1093.4765 318.7
[M]+ 1072.5013 331.0
[M]- 1072.5023 331.0
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.