CID 131751858

Arlatin

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1C2CCC(C3(CC=C(C3C2OC1=O)C)O)(C)O
InChI
InChI=1S/C15H22O4/c1-8-4-7-15(18)11(8)12-10(5-6-14(15,3)17)9(2)13(16)19-12/h4,9-12,17-18H,5-7H2,1-3H3
InChIKey
VBQMPXNFLQSHMH-UHFFFAOYSA-N
Compound name
6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

266.1518 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 158.7
[M+Na]+ 289.14102 166.2
[M-H]- 265.14452 163.8
[M+NH4]+ 284.18562 181.2
[M+K]+ 305.11496 164.7
[M+H-H2O]+ 249.14906 156.6
[M+HCOO]- 311.15000 172.8
[M+CH3COO]- 325.16565 195.0
[M+Na-2H]- 287.12647 160.2
[M]+ 266.15125 155.4
[M]- 266.15235 155.4
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