PubChemLite - Diadinochrome a (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1

InChIKey

USOIUYXBYYVLLZ-PMBXBIOBSA-N

Compound name

(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

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]+	583.41458	248.4
[M+Na]+	605.39652	254.5
[M-H]-	581.40002	249.6
[M+NH4]+	600.44112	257.8
[M+K]+	621.37046	240.2
[M+H-H2O]+	565.40456	238.7
[M+HCOO]-	627.40550	247.9
[M+CH3COO]-	641.42115	256.8
[M+Na-2H]-	603.38197	235.7
[M]+	582.40675	240.2
[M]-	582.40785	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41458

248.4

[M+Na]+

605.39652

254.5

[M-H]-

581.40002

249.6

[M+NH4]+

600.44112

257.8

[M+K]+

621.37046

240.2

[M+H-H2O]+

565.40456

238.7

[M+HCOO]-

627.40550

247.9

[M+CH3COO]-

641.42115

256.8

[M+Na-2H]-

603.38197

235.7

[M]+

582.40675

240.2

[M]-

582.40785

240.2

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

Diadinochrome a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe