PubChemLite - Mastigophorene a (C30H42O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1C2=C(C(=C(C=C2C)[C@]3(CCCC3(C)C)C)O)O)O)O)[C@]4(CCCC4(C)C)C

InChI

InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1

InChIKey

TZWQPPFRZCEUCT-LOYHVIPDSA-N

Compound name

3-[2,3-dihydroxy-6-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

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]+	467.31560	204.4
[M+Na]+	489.29754	213.5
[M-H]-	465.30104	213.8
[M+NH4]+	484.34214	223.0
[M+K]+	505.27148	207.3
[M+H-H2O]+	449.30558	201.1
[M+HCOO]-	511.30652	216.8
[M+CH3COO]-	525.32217	232.7
[M+Na-2H]-	487.28299	199.2
[M]+	466.30777	205.0
[M]-	466.30887	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31560

204.4

[M+Na]+

489.29754

213.5

[M-H]-

465.30104

213.8

[M+NH4]+

484.34214

223.0

[M+K]+

505.27148

207.3

[M+H-H2O]+

449.30558

201.1

[M+HCOO]-

511.30652

216.8

[M+CH3COO]-

525.32217

232.7

[M+Na-2H]-

487.28299

199.2

[M]+

466.30777

205.0

[M]-

466.30887

205.0

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

Mastigophorene a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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