Picrosteganol (C22H22O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C(C3C(CC4=CC5=C(C=C42)OCO5)COC3=O)O)OC)OC

InChI

InChI=1S/C22H22O8/c1-25-16-7-13-18(21(27-3)20(16)26-2)12-6-15-14(29-9-30-15)5-10(12)4-11-8-28-22(24)17(11)19(13)23/h5-7,11,17,19,23H,4,8-9H2,1-3H3

InChIKey

NFDCJWRBQDOGJP-UHFFFAOYSA-N

Compound name

8-hydroxy-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-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]+	415.13875	197.8
[M+Na]+	437.12069	203.1
[M-H]-	413.12419	201.5
[M+NH4]+	432.16529	203.7
[M+K]+	453.09463	203.5
[M+H-H2O]+	397.12873	194.2
[M+HCOO]-	459.12967	202.4
[M+CH3COO]-	473.14532	200.4
[M+Na-2H]-	435.10614	193.6
[M]+	414.13092	200.8
[M]-	414.13202	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13875

197.8

[M+Na]+

437.12069

203.1

[M-H]-

413.12419

201.5

[M+NH4]+

432.16529

203.7

[M+K]+

453.09463

203.5

[M+H-H2O]+

397.12873

194.2

[M+HCOO]-

459.12967

202.4

[M+CH3COO]-

473.14532

200.4

[M+Na-2H]-

435.10614

193.6

[M]+

414.13092

200.8

[M]-

414.13202

200.8

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

Picrosteganol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe