CID 45100481

Palmostatin b

Structural Information

Molecular Formula
C23H36O4
SMILES
CCCCCCCCCC[C@H]1[C@@H](OC1=O)CCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/m0/s1
InChIKey
ASVWFAVGLYUDFD-PMACEKPBSA-N
Compound name
(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

30
Patents

376.26135 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.26863 192.3
[M+Na]+ 399.25057 195.4
[M-H]- 375.25407 198.0
[M+NH4]+ 394.29517 197.2
[M+K]+ 415.22451 196.1
[M+H-H2O]+ 359.25861 178.6
[M+HCOO]- 421.25955 210.3
[M+CH3COO]- 435.27520 225.4
[M+Na-2H]- 397.23602 190.9
[M]+ 376.26080 209.7
[M]- 376.26190 209.7
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

patents stripe