CID 456915

Cyclo-(2s,3s,4s)-3-hydroxy-4-methyl-pro-thr-homotyr-4-oh-pro-thr-.alpha.-n-(octyloxybenzoyl)-orn

Structural Information

Molecular Formula
C49H71N7O13
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3[C@H](C(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)C)O
InChI
InChI=1S/C49H71N7O13/c1-5-6-7-8-9-10-24-69-35-20-16-32(17-21-35)43(62)51-36-12-11-23-50-47(66)41-42(61)28(2)26-56(41)49(68)40(30(4)58)54-45(64)37(22-15-31-13-18-33(59)19-14-31)52-46(65)38-25-34(60)27-55(38)48(67)39(29(3)57)53-44(36)63/h13-14,16-21,28-30,34,36-42,57-61H,5-12,15,22-27H2,1-4H3,(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t28?,29-,30-,34?,36?,37+,38+,39+,40+,41+,42+/m1/s1
InChIKey
CJFZXXTVNUVFDC-TURCPUFSSA-N
Compound name
N-[(3S,6S,9S,15S,24S,25S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-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

965.511 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.51828 296.0
[M+Na]+ 988.50022 299.4
[M-H]- 964.50372 286.9
[M+NH4]+ 983.54482 293.4
[M+K]+ 1004.4742 284.5
[M+H-H2O]+ 948.50826 265.7
[M+HCOO]- 1010.5092 293.7
[M+CH3COO]- 1024.5249 296.1
[M+Na-2H]- 986.48567 296.1
[M]+ 965.51045 302.4
[M]- 965.51155 302.4
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.