PubChemLite - Aspoquinolone a (C27H31NO6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H]2C[C@H]2C(O1)(C)C)/C=C/C3=C(C4=C(C=C3)NC(=O)[C@@H]([C@]4(C5=CC=C(C=C5)OC)O)OC)O

InChI

InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23+,26-,27-/m1/s1

InChIKey

AISVMTZASACEBH-RSVMIURYSA-N

Compound name

(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(1S,2R,5R)-2,4,4-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]ethenyl]-1,3-dihydroquinolin-2-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]+	466.22243	209.0
[M+Na]+	488.20437	219.5
[M-H]-	464.20787	216.7
[M+NH4]+	483.24897	218.3
[M+K]+	504.17831	215.4
[M+H-H2O]+	448.21241	203.6
[M+HCOO]-	510.21335	217.9
[M+CH3COO]-	524.22900	217.1
[M+Na-2H]-	486.18982	209.5
[M]+	465.21460	215.8
[M]-	465.21570	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.22243

209.0

[M+Na]+

488.20437

219.5

[M-H]-

464.20787

216.7

[M+NH4]+

483.24897

218.3

[M+K]+

504.17831

215.4

[M+H-H2O]+

448.21241

203.6

[M+HCOO]-

510.21335

217.9

[M+CH3COO]-

524.22900

217.1

[M+Na-2H]-

486.18982

209.5

[M]+

465.21460

215.8

[M]-

465.21570

215.8

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

Aspoquinolone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe