PubChemLite - Delta(9)-tetrahydrocannabinolic acid (C22H30O4)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O

InChI

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

InChIKey

UCONUSSAWGCZMV-HZPDHXFCSA-N

Compound name

(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

Related CIDs

2D Structure

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	187.7
[M+Na]+	381.20364	199.6
[M+NH4]+	376.24824	196.2
[M+K]+	397.17758	191.2
[M-H]-	357.20714	190.7
[M+Na-2H]-	379.18909	189.7
[M]+	358.21387	190.4
[M]-	358.21497	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

187.7

[M+Na]+

381.20364

199.6

[M+NH4]+

376.24824

196.2

[M+K]+

397.17758

191.2

[M-H]-

357.20714

190.7

[M+Na-2H]-

379.18909

189.7

[M]+

358.21387

190.4

[M]-

358.21497

190.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Delta(9)-tetrahydrocannabinolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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