PubChemLite - Isohypocrelline (C30H26O10)

Structural Information

Molecular Formula

SMILES

CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC

InChI

InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,34-36H,9H2,1-6H3

InChIKey

VANSZAOQCMTTPB-UHFFFAOYSA-N

Compound name

12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione

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]+	547.15988	237.1
[M+Na]+	569.14182	246.9
[M-H]-	545.14532	242.1
[M+NH4]+	564.18642	247.9
[M+K]+	585.11576	251.3
[M+H-H2O]+	529.14986	229.9
[M+HCOO]-	591.15080	245.6
[M+CH3COO]-	605.16645	257.1
[M+Na-2H]-	567.12727	239.5
[M]+	546.15205	250.7
[M]-	546.15315	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.15988

237.1

[M+Na]+

569.14182

246.9

[M-H]-

545.14532

242.1

[M+NH4]+

564.18642

247.9

[M+K]+

585.11576

251.3

[M+H-H2O]+

529.14986

229.9

[M+HCOO]-

591.15080

245.6

[M+CH3COO]-

605.16645

257.1

[M+Na-2H]-

567.12727

239.5

[M]+

546.15205

250.7

[M]-

546.15315

250.7

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

Isohypocrelline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe