CID 456908

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

Structural Information

Molecular Formula
C47H67N7O12
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3CCCN3C(=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
InChI
InChI=1S/C47H67N7O12/c1-4-5-6-7-8-9-24-66-34-20-16-31(17-21-34)41(59)49-35-12-10-22-48-44(62)37-13-11-23-53(37)46(64)39(28(2)55)52-43(61)36(25-30-14-18-32(57)19-15-30)50-45(63)38-26-33(58)27-54(38)47(65)40(29(3)56)51-42(35)60/h14-21,28-29,33,35-40,55-58H,4-13,22-27H2,1-3H3,(H,48,62)(H,49,59)(H,50,63)(H,51,60)(H,52,61)/t28-,29-,33-,35?,36+,37+,38+,39+,40+/m1/s1
InChIKey
JOENORVJMJVHCY-PJBSCEQQSA-N
Compound name
N-[(3S,6S,9S,11R,15S,24S)-11-hydroxy-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

921.48474 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.49202 288.9
[M+Na]+ 944.47396 292.1
[M-H]- 920.47746 279.3
[M+NH4]+ 939.51856 286.2
[M+K]+ 960.44790 277.6
[M+H-H2O]+ 904.48200 257.8
[M+HCOO]- 966.48294 286.6
[M+CH3COO]- 980.49859 289.2
[M+Na-2H]- 942.45941 287.8
[M]+ 921.48419 295.5
[M]- 921.48529 295.5
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.