CID 456911

Cyclo-pro-thr-homotyr-pro-thr-.alpha.-n-(octyloxybenzoyl)-orn

Structural Information

Molecular Formula
C48H69N7O11
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC2=O)[C@@H](C)O)CCC5=CC=C(C=C5)O)[C@@H](C)O
InChI
InChI=1S/C48H69N7O11/c1-4-5-6-7-8-9-29-66-35-23-19-33(20-24-35)42(59)50-36-13-10-26-49-45(62)38-14-11-27-54(38)47(64)40(30(2)56)53-44(61)37(25-18-32-16-21-34(58)22-17-32)51-46(63)39-15-12-28-55(39)48(65)41(31(3)57)52-43(36)60/h16-17,19-24,30-31,36-41,56-58H,4-15,18,25-29H2,1-3H3,(H,49,62)(H,50,59)(H,51,63)(H,52,60)(H,53,61)/t30-,31-,36?,37+,38+,39+,40+,41+/m1/s1
InChIKey
GOBRABWSCZTDSK-ZBWCHRSNSA-N
Compound name
N-[(3S,6S,9S,15S,24S)-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]-4-octoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

919.5055 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.51278 290.9
[M+Na]+ 942.49472 294.4
[M-H]- 918.49822 281.3
[M+NH4]+ 937.53932 288.2
[M+K]+ 958.46866 279.4
[M+H-H2O]+ 902.50276 259.4
[M+HCOO]- 964.50370 288.7
[M+CH3COO]- 978.51935 291.2
[M+Na-2H]- 940.48017 289.5
[M]+ 919.50495 298.3
[M]- 919.50605 298.3
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.