CID 13339392

59017-03-7

Structural Information

Molecular Formula
C22H32O5
SMILES
C[C@]12C[C@@H]([C@@H]3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1CCC26OCCO6)OCCO5)O
InChI
InChI=1S/C22H32O5/c1-20-13-18(23)19-15-4-6-21(24-8-9-25-21)12-14(15)2-3-16(19)17(20)5-7-22(20)26-10-11-27-22/h2,15-19,23H,3-13H2,1H3/t15-,16-,17-,18-,19+,20-/m0/s1
InChIKey
NOPGJDZBFKLHNA-SIRBJWHBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

376.22498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 186.5
[M+Na]+ 399.21420 191.0
[M-H]- 375.21770 195.7
[M+NH4]+ 394.25880 206.2
[M+K]+ 415.18814 189.7
[M+H-H2O]+ 359.22224 182.8
[M+HCOO]- 421.22318 190.2
[M+CH3COO]- 435.23883 194.9
[M+Na-2H]- 397.19965 185.0
[M]+ 376.22443 180.6
[M]- 376.22553 180.6
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