CID 456913

Cyclo-4-oh-pro-thr-homotyr-4-oh-pro-thr-.alpha.-n-(octyloxybenzoyl)-orn

Structural Information

Molecular Formula
C48H69N7O13
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3CC(CN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)[C@@H](C)O)O)CCC5=CC=C(C=C5)O)[C@@H](C)O)O
InChI
InChI=1S/C48H69N7O13/c1-4-5-6-7-8-9-23-68-35-19-15-31(16-20-35)42(61)50-36-11-10-22-49-45(64)38-24-33(59)26-54(38)47(66)40(28(2)56)53-44(63)37(21-14-30-12-17-32(58)18-13-30)51-46(65)39-25-34(60)27-55(39)48(67)41(29(3)57)52-43(36)62/h12-13,15-20,28-29,33-34,36-41,56-60H,4-11,14,21-27H2,1-3H3,(H,49,64)(H,50,61)(H,51,65)(H,52,62)(H,53,63)/t28-,29-,33?,34?,36?,37+,38+,39+,40+,41+/m1/s1
InChIKey
IPHPSROONXCBJF-MQWBMJEXSA-N
Compound name
N-[(3S,6S,9S,15S,24S)-11,26-dihydroxy-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

951.49536 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.50264 292.2
[M+Na]+ 974.48458 295.4
[M-H]- 950.48808 282.8
[M+NH4]+ 969.52918 289.5
[M+K]+ 990.45852 281.0
[M+H-H2O]+ 934.49262 261.6
[M+HCOO]- 996.49356 289.9
[M+CH3COO]- 1010.5092 292.4
[M+Na-2H]- 972.47003 291.7
[M]+ 951.49481 298.1
[M]- 951.49591 298.1
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.