6h-naphtho(2',1':4,5)furo(3,2-c)(1)benzopyran-8-ol, 6a,13a-dihydro-3,9-dimethoxy-, cis- (C21H18O5)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)[C@@H]3[C@H](CO2)C4=CC(=C5C(=C4O3)C=CC=C5OC)O

InChI

InChI=1S/C21H18O5/c1-23-11-6-7-12-18(8-11)25-10-15-14-9-16(22)19-13(21(14)26-20(12)15)4-3-5-17(19)24-2/h3-9,15,20,22H,10H2,1-2H3/t15-,20-/m1/s1

InChIKey

KALMEEVIMAFRPJ-FOIQADDNSA-N

Compound name

(2S,11S)-7,18-dimethoxy-4,12-dioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,17,19-octaen-20-ol

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]+	351.122696	177.7
[M+Na]+	373.104638	187.5
[M-H]-	349.108144	185.5
[M+NH4]+	368.149243	193.6
[M+K]+	389.078578	185.1
[M+H-H2O]+	333.112680	170.7
[M+HCOO]-	395.113621	192.2
[M+CH3COO]-	409.129271	189.2
[M+Na-2H]-	371.090086	183.2
[M]+	350.11487142	183.3
[M]-	350.11596858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.122696

177.7

[M+Na]+

373.104638

187.5

[M-H]-

349.108144

185.5

[M+NH4]+

368.149243

193.6

[M+K]+

389.078578

185.1

[M+H-H2O]+

333.112680

170.7

[M+HCOO]-

395.113621

192.2

[M+CH3COO]-

409.129271

189.2

[M+Na-2H]-

371.090086

183.2

[M]+

350.11487142

183.3

[M]-

350.11596858

183.3

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

6h-naphtho(2',1':4,5)furo(3,2-c)(1)benzopyran-8-ol, 6a,13a-dihydro-3,9-dimethoxy-, cis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe