CID 456912

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

Structural Information

Molecular Formula
C48H69N7O12
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3CCCN3C(=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
InChI
InChI=1S/C48H69N7O12/c1-4-5-6-7-8-9-26-67-35-21-17-32(18-22-35)42(60)50-36-12-10-24-49-45(63)38-13-11-25-54(38)47(65)40(29(2)56)52-44(62)37(23-16-31-14-19-33(58)20-15-31)51-46(64)39-27-34(59)28-55(39)48(66)41(30(3)57)53-43(36)61/h14-15,17-22,29-30,34,36-41,56-59H,4-13,16,23-28H2,1-3H3,(H,49,63)(H,50,60)(H,51,64)(H,52,62)(H,53,61)/t29-,30-,34?,36?,37+,38+,39+,40+,41+/m1/s1
InChIKey
GLOBUVDWOFNRFE-KDWXJJQFSA-N
Compound name
N-[(3S,6S,9S,15S,24S)-11-hydroxy-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

935.5004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.50768 291.5
[M+Na]+ 958.48962 294.8
[M-H]- 934.49312 282.0
[M+NH4]+ 953.53422 288.8
[M+K]+ 974.46356 280.2
[M+H-H2O]+ 918.49766 260.4
[M+HCOO]- 980.49860 289.2
[M+CH3COO]- 994.51425 291.8
[M+Na-2H]- 956.47507 290.6
[M]+ 935.49985 298.2
[M]- 935.50095 298.2
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.