CID 49766947

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

Structural Information

Molecular Formula
C41H66N8O10
SMILES
CCCCCCCCNC1CCCNC(=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/C41H66N8O10/c1-4-5-6-7-8-9-18-43-30-11-10-19-44-38(56)32-20-27(42)22-48(32)40(58)34(24(2)50)47-37(55)31(17-14-26-12-15-28(52)16-13-26)45-39(57)33-21-29(53)23-49(33)41(59)35(25(3)51)46-36(30)54/h12-13,15-16,24-25,27,29-35,43,50-53H,4-11,14,17-23,42H2,1-3H3,(H,44,56)(H,45,57)(H,46,54)(H,47,55)/t24-,25-,27+,29-,30?,31+,32+,33+,34+,35+/m1/s1
InChIKey
YRVFHOCTSZGAFK-GLIMJLCUSA-N
Compound name
(3S,6S,9S,11R,15S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-18-(octylamino)-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

830.4902 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.49748 281.7
[M+Na]+ 853.47942 283.7
[M-H]- 829.48292 269.5
[M+NH4]+ 848.52402 278.1
[M+K]+ 869.45336 272.2
[M+H-H2O]+ 813.48746 251.7
[M+HCOO]- 875.48840 278.7
[M+CH3COO]- 889.50405 281.4
[M+Na-2H]- 851.46487 281.0
[M]+ 830.48965 284.0
[M]- 830.49075 284.0
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.