CID 49766945

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

Structural Information

Molecular Formula
C34H52N8O10
SMILES
C[C@H]([C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@H](C[C@H]3C(=O)NCCC[C@@H](C(=O)N1)NC)N)[C@@H](C)O)CCC4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C34H52N8O10/c1-17(43)27-33(51)41-15-20(35)13-25(41)31(49)37-12-4-5-23(36-3)29(47)39-28(18(2)44)34(52)42-16-22(46)14-26(42)32(50)38-24(30(48)40-27)11-8-19-6-9-21(45)10-7-19/h6-7,9-10,17-18,20,22-28,36,43-46H,4-5,8,11-16,35H2,1-3H3,(H,37,49)(H,38,50)(H,39,47)(H,40,48)/t17-,18-,20+,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKey
KAINLEFQJOTTRZ-HCTNULKESA-N
Compound name
(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-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

732.3806 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.38788 262.0
[M+Na]+ 755.36982 263.9
[M-H]- 731.37332 249.7
[M+NH4]+ 750.41442 258.4
[M+K]+ 771.34376 253.4
[M+H-H2O]+ 715.37786 232.6
[M+HCOO]- 777.37880 259.5
[M+CH3COO]- 791.39445 262.7
[M+Na-2H]- 753.35527 260.6
[M]+ 732.38005 264.1
[M]- 732.38115 264.1
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.