CID 49766948

Amino-(dodecylamino)-hydroxy-bis[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl][?]hexone

Structural Information

Molecular Formula
C45H74N8O10
SMILES
CCCCCCCCCCCCN[C@H]1CCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)[C@@H](C)O)N
InChI
InChI=1S/C45H74N8O10/c1-4-5-6-7-8-9-10-11-12-13-22-47-34-15-14-23-48-42(60)36-24-31(46)26-52(36)44(62)38(28(2)54)51-41(59)35(21-18-30-16-19-32(56)20-17-30)49-43(61)37-25-33(57)27-53(37)45(63)39(29(3)55)50-40(34)58/h16-17,19-20,28-29,31,33-39,47,54-57H,4-15,18,21-27,46H2,1-3H3,(H,48,60)(H,49,61)(H,50,58)(H,51,59)/t28-,29-,31+,33-,34+,35+,36+,37+,38+,39+/m1/s1
InChIKey
XIZKUTLQECJJSO-SETCLZMVSA-N
Compound name
(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-18-(dodecylamino)-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.5528 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.56008 292.8
[M+Na]+ 909.54202 295.0
[M-H]- 885.54552 280.8
[M+NH4]+ 904.58662 289.2
[M+K]+ 925.51596 282.9
[M+H-H2O]+ 869.55006 262.6
[M+HCOO]- 931.55100 289.5
[M+CH3COO]- 945.56665 292.0
[M+Na-2H]- 907.52747 292.6
[M]+ 886.55225 295.3
[M]- 886.55335 295.3
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.