CID 16655699

Basilol

Structural Information

Molecular Formula
C37H52O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC6=CC=C(C=C6)C=O)C)C)(C)C)O
InChI
InChI=1S/C37H52O4/c1-32(2)18-20-37(31(40)41-25-10-8-24(23-38)9-11-25)21-19-35(6)26(27(37)22-32)12-13-29-34(5)16-15-30(39)33(3,4)28(34)14-17-36(29,35)7/h8-12,23,27-30,39H,13-22H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
InChIKey
CQHCJXYZMUYPIT-GBVPUKILSA-N
Compound name
(4-formylphenyl) (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

560.38654 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.39382 236.7
[M+Na]+ 583.37576 241.0
[M-H]- 559.37926 241.0
[M+NH4]+ 578.42036 254.6
[M+K]+ 599.34970 235.1
[M+H-H2O]+ 543.38380 222.2
[M+HCOO]- 605.38474 234.6
[M+CH3COO]- 619.40039 239.8
[M+Na-2H]- 581.36121 234.6
[M]+ 560.38599 230.8
[M]- 560.38709 230.8
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