PubChemLite - Chembl4569229 (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)O[C@H]3OC)CC(=C2C)C=O)C

InChI

InChI=1S/C21H30O4/c1-13-6-8-21(4)14(2)16(12-22)10-17(21)20(13,3)9-7-15-11-18(23)25-19(15)24-5/h11-13,17,19H,6-10H2,1-5H3/t13-,17-,19-,20+,21+/m1/s1

InChIKey

HCRYUHHUNQNHBK-MRCDGREHSA-N

Compound name

(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde

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]+	347.22170	179.7
[M+Na]+	369.20364	188.2
[M-H]-	345.20714	188.1
[M+NH4]+	364.24824	201.1
[M+K]+	385.17758	185.3
[M+H-H2O]+	329.21168	176.1
[M+HCOO]-	391.21262	197.4
[M+CH3COO]-	405.22827	215.0
[M+Na-2H]-	367.18909	178.5
[M]+	346.21387	184.0
[M]-	346.21497	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.22170

179.7

[M+Na]+

369.20364

188.2

[M-H]-

345.20714

188.1

[M+NH4]+

364.24824

201.1

[M+K]+

385.17758

185.3

[M+H-H2O]+

329.21168

176.1

[M+HCOO]-

391.21262

197.4

[M+CH3COO]-

405.22827

215.0

[M+Na-2H]-

367.18909

178.5

[M]+

346.21387

184.0

[M]-

346.21497

184.0

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

Chembl4569229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe