Protoaustinoid a (C26H38O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O5/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/h14,16-18,27H,2,9-13H2,1,3-8H3/t14-,16-,17+,18-,23-,24-,25+,26+/m1/s1

InChIKey

RYGSIWHMOJZNHQ-LXDQHLFBSA-N

Compound name

methyl (1R,2S,5S,7R,10S,11S,13R,15R)-7-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-14,16-dioxotetracyclo[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]+	431.279176	193.8
[M+Na]+	453.261118	201.7
[M-H]-	429.264624	195.3
[M+NH4]+	448.305723	216.6
[M+K]+	469.235058	197.5
[M+H-H2O]+	413.269160	188.7
[M+HCOO]-	475.270101	196.5
[M+CH3COO]-	489.285751	233.7
[M+Na-2H]-	451.246566	195.6
[M]+	430.27135142	192.5
[M]-	430.27244858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.279176

193.8

[M+Na]+

453.261118

201.7

[M-H]-

429.264624

195.3

[M+NH4]+

448.305723

216.6

[M+K]+

469.235058

197.5

[M+H-H2O]+

413.269160

188.7

[M+HCOO]-

475.270101

196.5

[M+CH3COO]-

489.285751

233.7

[M+Na-2H]-

451.246566

195.6

[M]+

430.27135142

192.5

[M]-

430.27244858

192.5

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

Protoaustinoid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe