CID 49766946

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

Structural Information

Molecular Formula
C38H60N8O10
SMILES
CCCCCN[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/C38H60N8O10/c1-4-5-6-15-40-27-8-7-16-41-35(53)29-17-24(39)19-45(29)37(55)31(21(2)47)44-34(52)28(14-11-23-9-12-25(49)13-10-23)42-36(54)30-18-26(50)20-46(30)38(56)32(22(3)48)43-33(27)51/h9-10,12-13,21-22,24,26-32,40,47-50H,4-8,11,14-20,39H2,1-3H3,(H,41,53)(H,42,54)(H,43,51)(H,44,52)/t21-,22-,24+,26-,27+,28+,29+,30+,31+,32+/m1/s1
InChIKey
NPEBSJRRBYQBIL-CGKNFTODSA-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-(pentylamino)-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

788.44324 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.45052 273.3
[M+Na]+ 811.43246 275.2
[M-H]- 787.43596 261.1
[M+NH4]+ 806.47706 269.7
[M+K]+ 827.40640 264.2
[M+H-H2O]+ 771.44050 243.5
[M+HCOO]- 833.44144 270.5
[M+CH3COO]- 847.45709 273.4
[M+Na-2H]- 809.41791 272.3
[M]+ 788.44269 275.5
[M]- 788.44379 275.5
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.