CID 493685

N-[amino-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-1-pentyl-bicyclo[2.2.2]octane-4-carboxamide

Structural Information

Molecular Formula
C47H72N8O11
SMILES
CCCCCC12CCC(CC1)(CC2)C(=O)N[C@H]3CCCNC(=O)C4C[C@@H](CN4C(=O)C(NC(=O)C(NC(=O)C5C[C@H](CN5C(=O)C(NC3=O)C(C)O)O)CCC6=CC=C(C=C6)O)C(C)O)N
InChI
InChI=1S/C47H72N8O11/c1-4-5-6-15-46-16-19-47(20-17-46,21-18-46)45(66)51-33-8-7-22-49-41(62)35-23-30(48)25-54(35)43(64)37(27(2)56)53-40(61)34(14-11-29-9-12-31(58)13-10-29)50-42(63)36-24-32(59)26-55(36)44(65)38(28(3)57)52-39(33)60/h9-10,12-13,27-28,30,32-38,56-59H,4-8,11,14-26,48H2,1-3H3,(H,49,62)(H,50,63)(H,51,66)(H,52,60)(H,53,61)/t27?,28?,30-,32+,33-,34?,35?,36?,37?,38?,46?,47?/m0/s1
InChIKey
UHJJTMASVZLXGY-AVKBTNNVSA-N
Compound name
N-[(11R,18S,26S)-26-amino-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-pentylbicyclo[2.2.2]octane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.53204 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.53932 286.0
[M+Na]+ 947.52126 286.8
[M-H]- 923.52476 273.9
[M+NH4]+ 942.56586 282.4
[M+K]+ 963.49520 276.6
[M+H-H2O]+ 907.52930 259.1
[M+HCOO]- 969.53024 283.0
[M+CH3COO]- 983.54589 285.6
[M+Na-2H]- 945.50671 285.1
[M]+ 924.53149 290.5
[M]- 924.53259 290.5
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.