PubChemLite - Cyrneine a (C20H28O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2([C@@H](C1)O)C)C)O)C=O

InChI

InChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1

InChIKey

IXBCZHOTZLYJDA-CUDHKJQZSA-N

Compound name

(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-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]+	317.21114	174.5
[M+Na]+	339.19308	181.1
[M-H]-	315.19658	178.7
[M+NH4]+	334.23768	195.0
[M+K]+	355.16702	178.8
[M+H-H2O]+	299.20112	171.2
[M+HCOO]-	361.20206	187.7
[M+CH3COO]-	375.21771	207.1
[M+Na-2H]-	337.17853	174.6
[M]+	316.20331	171.1
[M]-	316.20441	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

174.5

[M+Na]+

339.19308

181.1

[M-H]-

315.19658

178.7

[M+NH4]+

334.23768

195.0

[M+K]+

355.16702

178.8

[M+H-H2O]+

299.20112

171.2

[M+HCOO]-

361.20206

187.7

[M+CH3COO]-

375.21771

207.1

[M+Na-2H]-

337.17853

174.6

[M]+

316.20331

171.1

[M]-

316.20441

171.1

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

Cyrneine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe