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]+ 251.164166 155.7
[M+Na]+ 273.146108 160.0
[M-H]- 249.149614 158.5
[M+NH4]+ 268.190713 175.3
[M+K]+ 289.120048 160.0
[M+H-H2O]+ 233.154150 152.5
[M+HCOO]- 295.155091 170.0
[M+CH3COO]- 309.170741 192.6
[M+Na-2H]- 271.131556 154.7
[M]+ 250.15634142 149.3
[M]- 250.15743858 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.