CID 146672912

Asperaculane g

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1=CC[C@@H]2/C(=C(\C)/C(=O)O)/C[C@H]([C@]2([C@H](C1)O)C)O
InChI
InChI=1S/C15H22O4/c1-8-4-5-11-10(9(2)14(18)19)7-13(17)15(11,3)12(16)6-8/h4,11-13,16-17H,5-7H2,1-3H3,(H,18,19)/b10-9+/t11-,12+,13-,15-/m1/s1
InChIKey
SFKVYZKKPMSRCR-JBOWGTNDSA-N
Compound name
(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1518 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.159076 158.4
[M+Na]+ 289.141018 162.9
[M-H]- 265.144524 160.2
[M+NH4]+ 284.185623 176.8
[M+K]+ 305.114958 163.2
[M+H-H2O]+ 249.149060 155.6
[M+HCOO]- 311.150001 171.4
[M+CH3COO]- 325.165651 193.7
[M+Na-2H]- 287.126466 156.6
[M]+ 266.15125142 152.1
[M]- 266.15234858 152.1
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

No patent data available for this compound.