PubChemLite - Qiegduwarwizqx-irtpihdwsa-n (C24H33NO4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CN(C3=O)C)O)O)C)/C)C

InChI

InChI=1S/C24H33NO4/c1-15(2)8-6-9-16(3)10-7-11-24(4)21(27)13-18-20(26)12-17-19(22(18)29-24)14-25(5)23(17)28/h8,10,12,21,26-27H,6-7,9,11,13-14H2,1-5H3/b16-10+/t21-,24-/m0/s1

InChIKey

QIEGDUWARWIZQX-IRTPIHDWSA-N

Compound name

(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,8-dimethyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

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]+	400.24825	200.9
[M+Na]+	422.23019	207.0
[M-H]-	398.23369	202.1
[M+NH4]+	417.27479	214.5
[M+K]+	438.20413	201.9
[M+H-H2O]+	382.23823	195.1
[M+HCOO]-	444.23917	210.1
[M+CH3COO]-	458.25482	223.8
[M+Na-2H]-	420.21564	196.8
[M]+	399.24042	202.4
[M]-	399.24152	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.24825

200.9

[M+Na]+

422.23019

207.0

[M-H]-

398.23369

202.1

[M+NH4]+

417.27479

214.5

[M+K]+

438.20413

201.9

[M+H-H2O]+

382.23823

195.1

[M+HCOO]-

444.23917

210.1

[M+CH3COO]-

458.25482

223.8

[M+Na-2H]-

420.21564

196.8

[M]+

399.24042

202.4

[M]-

399.24152

202.4

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

Qiegduwarwizqx-irtpihdwsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe