CID 44563351

Chembl472574

Structural Information

Molecular Formula
C29H42N4O6
SMILES
CC[C@]1(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCCCCC(=O)[C@@H](C)O)CC3=CC=CC=C3)C
InChI
InChI=1S/C29H42N4O6/c1-4-29(3)28(39)31-22(18-20-12-7-5-8-13-20)27(38)33-17-11-15-23(33)26(37)30-21(25(36)32-29)14-9-6-10-16-24(35)19(2)34/h5,7-8,12-13,19,21-23,34H,4,6,9-11,14-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,36)/t19-,21+,22+,23-,29+/m1/s1
InChIKey
XQURZRWZWZDDKH-XLSSLVJHSA-N
Compound name
(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

542.3104 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.31768 230.1
[M+Na]+ 565.29962 234.5
[M+NH4]+ 560.34422 229.8
[M+K]+ 581.27356 231.7
[M-H]- 541.30312 226.5
[M+Na-2H]- 563.28507 227.4
[M]+ 542.30985 228.5
[M]- 542.31095 228.5
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

patents stripe