PubChemLite - Hypocrellin b (C30H24O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C

InChI

InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3

InChIKey

SBMXTMAIKRQSQE-UHFFFAOYSA-N

Compound name

12-acetyl-9,17-dihydroxy-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),5,9,12,16,18(23),20-decaene-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]+	529.14928	235.7
[M+Na]+	551.13122	246.1
[M-H]-	527.13472	242.3
[M+NH4]+	546.17582	246.2
[M+K]+	567.10516	250.2
[M+H-H2O]+	511.13926	228.7
[M+HCOO]-	573.14020	247.0
[M+CH3COO]-	587.15585	256.5
[M+Na-2H]-	549.11667	237.4
[M]+	528.14145	250.3
[M]-	528.14255	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.14928

235.7

[M+Na]+

551.13122

246.1

[M-H]-

527.13472

242.3

[M+NH4]+

546.17582

246.2

[M+K]+

567.10516

250.2

[M+H-H2O]+

511.13926

228.7

[M+HCOO]-

573.14020

247.0

[M+CH3COO]-

587.15585

256.5

[M+Na-2H]-

549.11667

237.4

[M]+

528.14145

250.3

[M]-

528.14255

250.3

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

Hypocrellin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe