CID 10050566

Des-(2,6-dihydroxy-4-carbonyl) balanol

Structural Information

Molecular Formula
C27H26N2O6
SMILES
C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=C(C=C3)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1
InChIKey
SQLYTJZXRRDERK-ISKFKSNPSA-N
Compound name
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.17908 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.18636 212.9
[M+Na]+ 497.16830 212.6
[M-H]- 473.17180 220.3
[M+NH4]+ 492.21290 215.1
[M+K]+ 513.14224 214.5
[M+H-H2O]+ 457.17634 202.9
[M+HCOO]- 519.17728 224.6
[M+CH3COO]- 533.19293 231.0
[M+Na-2H]- 495.15375 209.6
[M]+ 474.17853 204.7
[M]- 474.17963 204.7
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.