CID 146672909

Asperaculane e

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC[C@@H]2/C(=C(\C)/C(=O)O)/CC[C@]2([C@H](C1)O)C
InChI
InChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/b11-10+/t12-,13+,15-/m1/s1
InChIKey
UBTZCHHLMCBTIV-WDHFGGHWSA-N
Compound name
(2E)-2-[(3aR,4S,8aR)-4-hydroxy-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

250.15689 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 155.7
[M+Na]+ 273.14611 160.0
[M-H]- 249.14961 158.5
[M+NH4]+ 268.19071 175.3
[M+K]+ 289.12005 160.0
[M+H-H2O]+ 233.15415 152.5
[M+HCOO]- 295.15509 170.0
[M+CH3COO]- 309.17074 192.6
[M+Na-2H]- 271.13156 154.7
[M]+ 250.15634 149.3
[M]- 250.15744 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.