CID 456907

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

Structural Information

Molecular Formula
C47H67N7O11
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)CC5=CC=C(C=C5)O)[C@@H](C)O
InChI
InChI=1S/C47H67N7O11/c1-4-5-6-7-8-9-27-65-34-22-18-32(19-23-34)41(58)49-35-13-10-24-48-44(61)37-14-11-25-53(37)46(63)40(30(3)56)52-43(60)36(28-31-16-20-33(57)21-17-31)50-45(62)38-15-12-26-54(38)47(64)39(29(2)55)51-42(35)59/h16-23,29-30,35-40,55-57H,4-15,24-28H2,1-3H3,(H,48,61)(H,49,58)(H,50,62)(H,51,59)(H,52,60)/t29-,30-,35?,36+,37+,38+,39+,40+/m1/s1
InChIKey
DFBLHCLCNPAIGR-NCKYKGTASA-N
Compound name
N-[(3S,6S,9S,15S,24S)-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

905.48987 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.49715 288.2
[M+Na]+ 928.47909 291.7
[M-H]- 904.48259 278.6
[M+NH4]+ 923.52369 285.6
[M+K]+ 944.45303 276.9
[M+H-H2O]+ 888.48713 256.7
[M+HCOO]- 950.48807 286.1
[M+CH3COO]- 964.50372 288.7
[M+Na-2H]- 926.46454 286.7
[M]+ 905.48932 295.6
[M]- 905.49042 295.6
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.