CID 49766940

N-[amino-hydroxy-bis[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]pentadecanamide

Structural Information

Molecular Formula
C48H78N8O11
SMILES
CCCCCCCCCCCCCCC(=O)N[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/C48H78N8O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-40(61)51-36-17-16-25-50-45(64)38-26-33(49)28-55(38)47(66)41(30(2)57)54-44(63)37(24-21-32-19-22-34(59)23-20-32)52-46(65)39-27-35(60)29-56(39)48(67)42(31(3)58)53-43(36)62/h19-20,22-23,30-31,33,35-39,41-42,57-60H,4-18,21,24-29,49H2,1-3H3,(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t30-,31-,33+,35-,36+,37+,38+,39+,41+,42+/m1/s1
InChIKey
NDONOZPVUXWRCE-SFSFLBRXSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-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]pentadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.579 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.58628 301.0
[M+Na]+ 965.56822 302.5
[M-H]- 941.57172 289.8
[M+NH4]+ 960.61282 297.3
[M+K]+ 981.54216 289.8
[M+H-H2O]+ 925.57626 270.2
[M+HCOO]- 987.57720 297.5
[M+CH3COO]- 1001.5929 299.8
[M+Na-2H]- 963.55367 301.6
[M]+ 942.57845 304.4
[M]- 942.57955 304.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.