PubChemLite - Asperphenalenone a (C35H44O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\CO)O)O)C)O)O

InChI

InChI=1S/C35H44O7/c1-20(2)10-7-14-25(19-36)15-9-13-21(3)11-8-12-22(4)16-17-35(42)33(40)28-26(37)18-23(5)27-29(28)30(34(35)41)32(39)24(6)31(27)38/h10-11,15-16,18,36-39,42H,7-9,12-14,17,19H2,1-6H3/b21-11+,22-16+,25-15-/t35-/m0/s1

InChIKey

CSQKRBFZSGLNBY-KGRLNHTJSA-N

Compound name

(2S)-2,4,6,9-tetrahydroxy-2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5,7-dimethylphenalene-1,3-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]+	577.31598	242.6
[M+Na]+	599.29792	245.1
[M-H]-	575.30142	238.5
[M+NH4]+	594.34252	247.7
[M+K]+	615.27186	238.7
[M+H-H2O]+	559.30596	236.7
[M+HCOO]-	621.30690	244.9
[M+CH3COO]-	635.32255	257.6
[M+Na-2H]-	597.28337	232.2
[M]+	576.30815	245.9
[M]-	576.30925	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.31598

242.6

[M+Na]+

599.29792

245.1

[M-H]-

575.30142

238.5

[M+NH4]+

594.34252

247.7

[M+K]+

615.27186

238.7

[M+H-H2O]+

559.30596

236.7

[M+HCOO]-

621.30690

244.9

[M+CH3COO]-

635.32255

257.6

[M+Na-2H]-

597.28337

232.2

[M]+

576.30815

245.9

[M]-

576.30925

245.9

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

Asperphenalenone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe