CID 456910

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

Structural Information

Molecular Formula
C47H67N7O13
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)[C@@H](C)O)O)CC5=CC=C(C=C5)O)[C@@H](C)O)O
InChI
InChI=1S/C47H67N7O13/c1-4-5-6-7-8-9-21-67-34-18-14-30(15-19-34)41(60)49-35-11-10-20-48-44(63)37-23-32(58)25-53(37)46(65)40(28(3)56)52-43(62)36(22-29-12-16-31(57)17-13-29)50-45(64)38-24-33(59)26-54(38)47(66)39(27(2)55)51-42(35)61/h12-19,27-28,32-33,35-40,55-59H,4-11,20-26H2,1-3H3,(H,48,63)(H,49,60)(H,50,64)(H,51,61)(H,52,62)/t27-,28-,32-,33-,35?,36+,37+,38+,39+,40+/m1/s1
InChIKey
WOCXHOAYHCCBGO-NLVYXKGFSA-N
Compound name
N-[(3S,6S,9S,11R,15S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)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

937.4797 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.48698 289.6
[M+Na]+ 960.46892 292.7
[M-H]- 936.47242 280.1
[M+NH4]+ 955.51352 286.8
[M+K]+ 976.44286 278.4
[M+H-H2O]+ 920.47696 259.0
[M+HCOO]- 982.47790 287.3
[M+CH3COO]- 996.49355 289.8
[M+Na-2H]- 958.45437 289.0
[M]+ 937.47915 295.4
[M]- 937.48025 295.4
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.