CID 64972

Calanolide a

Structural Information

Molecular Formula
C22H26O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O
InChI
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
InChIKey
NIDRYBLTWYFCFV-FMTVUPSXSA-N
Compound name
(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

71
References

7563
Patents

370.178 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18528 188.4
[M+Na]+ 393.16722 204.1
[M+NH4]+ 388.21182 197.8
[M+K]+ 409.14116 195.3
[M-H]- 369.17072 195.7
[M+Na-2H]- 391.15267 190.6
[M]+ 370.17745 193.2
[M]- 370.17855 193.2
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