CID 46889976

Thca-b

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1C(=O)O)(C)C)C)O

InChI

InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1

InChIKey

VITZNDKHSIWPSR-HZPDHXFCSA-N

Compound name

(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-4-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 601
Patents: 358.21442 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	359.22170	187.8
[M+Na]+	381.20364	194.6
[M-H]-	357.20714	190.6
[M+NH4]+	376.24824	202.7
[M+K]+	397.17758	191.0
[M+H-H2O]+	341.21168	181.3
[M+HCOO]-	403.21262	198.8
[M+CH3COO]-	417.22827	217.2
[M+Na-2H]-	379.18909	188.4
[M]+	358.21387	189.5
[M]-	358.21497	189.5

Literature stripe

Patent stripe