Protoaustinoid b (C26H36O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)[C@@]2(C[C@H]3[C@@]4(CCC(=O)C([C@H]4CC[C@@]3([C@@](C2=C)(C1=O)C(=O)OC)C)(C)C)C)C

InChI

InChI=1S/C26H36O5/c1-14-19(28)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)26(15(24)2,20(14)29)21(30)31-8/h14,16-17H,2,9-13H2,1,3-8H3/t14-,16-,17+,23-,24-,25+,26+/m1/s1

InChIKey

GHUUUTISLYNCMY-SGMCZAPESA-N

Compound name

methyl (1R,2S,5S,10S,11S,13R,15R)-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate

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]+	429.263576	190.0
[M+Na]+	451.245518	198.5
[M-H]-	427.249024	192.8
[M+NH4]+	446.290123	213.4
[M+K]+	467.219458	194.4
[M+H-H2O]+	411.253560	184.4
[M+HCOO]-	473.254501	194.4
[M+CH3COO]-	487.270151	235.1
[M+Na-2H]-	449.230966	192.4
[M]+	428.25575142	189.6
[M]-	428.25684858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.263576

190.0

[M+Na]+

451.245518

198.5

[M-H]-

427.249024

192.8

[M+NH4]+

446.290123

213.4

[M+K]+

467.219458

194.4

[M+H-H2O]+

411.253560

184.4

[M+HCOO]-

473.254501

194.4

[M+CH3COO]-

487.270151

235.1

[M+Na-2H]-

449.230966

192.4

[M]+

428.25575142

189.6

[M]-

428.25684858

189.6

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

Protoaustinoid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe