CID 21119769

Ns00057403

Structural Information

Molecular Formula
C26H34O4
SMILES
CCCC(=O)OC1=CC=C(C=C1)[C@@H](CC)[C@@H](CC)C2=CC=C(C=C2)OC(=O)CCC
InChI
InChI=1S/C26H34O4/c1-5-9-25(27)29-21-15-11-19(12-16-21)23(7-3)24(8-4)20-13-17-22(18-14-20)30-26(28)10-6-2/h11-18,23-24H,5-10H2,1-4H3/t23-,24+
InChIKey
JTBPVVVYALFNNO-PSWAGMNNSA-N
Compound name
[4-[(3S,4R)-4-(4-butanoyloxyphenyl)hexan-3-yl]phenyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2457 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25298 205.4
[M+Na]+ 433.23492 207.7
[M-H]- 409.23842 210.4
[M+NH4]+ 428.27952 215.4
[M+K]+ 449.20886 204.5
[M+H-H2O]+ 393.24296 195.9
[M+HCOO]- 455.24390 222.8
[M+CH3COO]- 469.25955 228.5
[M+Na-2H]- 431.22037 200.8
[M]+ 410.24515 211.0
[M]- 410.24625 211.0
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.