PubChemLite - Unii-s7rl72610r (C31H32O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=CC(=C2C(C)C)O)C(=O)C)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O

InChI

InChI=1S/C31H32O7/c1-12(2)22-18-8-14(5)24(29(36)26(18)17(16(7)33)10-21(22)34)25-15(6)9-19-23(13(3)4)31(38)28(35)20(11-32)27(19)30(25)37/h8-13,34-38H,1-7H3

InChIKey

DWYVFQCZPXSJRH-UHFFFAOYSA-N

Compound name

7-(8-acetyl-1,6-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

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]+	517.22208	226.2
[M+Na]+	539.20402	235.0
[M-H]-	515.20752	229.9
[M+NH4]+	534.24862	232.1
[M+K]+	555.17796	231.4
[M+H-H2O]+	499.21206	218.0
[M+HCOO]-	561.21300	235.2
[M+CH3COO]-	575.22865	251.0
[M+Na-2H]-	537.18947	218.5
[M]+	516.21425	232.8
[M]-	516.21535	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22208

226.2

[M+Na]+

539.20402

235.0

[M-H]-

515.20752

229.9

[M+NH4]+

534.24862

232.1

[M+K]+

555.17796

231.4

[M+H-H2O]+

499.21206

218.0

[M+HCOO]-

561.21300

235.2

[M+CH3COO]-

575.22865

251.0

[M+Na-2H]-

537.18947

218.5

[M]+

516.21425

232.8

[M]-

516.21535

232.8

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

Unii-s7rl72610r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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