PubChemLite - Armillatin (C38H58O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(CC3C1(CC2OC(=O)C4=C(C=C(C=C4C)O)O)C)(C)C

InChI

InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

InChIKey

SFZLJVNEGHGCDQ-UHFFFAOYSA-N

Compound name

(2a-hexadecanoyloxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate

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]+	611.43062	258.7
[M+Na]+	633.41256	260.0
[M+NH4]+	628.45716	261.9
[M+K]+	649.38650	250.6
[M-H]-	609.41606	255.9
[M+Na-2H]-	631.39801	256.4
[M]+	610.42279	257.1
[M]-	610.42389	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.43062

258.7

[M+Na]+

633.41256

260.0

[M+NH4]+

628.45716

261.9

[M+K]+

649.38650

250.6

[M-H]-

609.41606

255.9

[M+Na-2H]-

631.39801

256.4

[M]+

610.42279

257.1

[M]-

610.42389

257.1

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

Armillatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe