PubChemLite - Berkeleytrione (C26H34O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C

InChI

InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1

InChIKey

BNDPVNXDSQOTOY-OKCDOLPESA-N

Compound name

methyl (1R,2S,9R,10S,11R,13R,15S)-9,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-4-ene-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]+	459.23772	197.6
[M+Na]+	481.21966	204.6
[M+NH4]+	476.26426	210.0
[M+K]+	497.19360	190.7
[M-H]-	457.22316	195.7
[M+Na-2H]-	479.20511	201.6
[M]+	458.22989	198.7
[M]-	458.23099	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

197.6

[M+Na]+

481.21966

204.6

[M+NH4]+

476.26426

210.0

[M+K]+

497.19360

190.7

[M-H]-

457.22316

195.7

[M+Na-2H]-

479.20511

201.6

[M]+

458.22989

198.7

[M]-

458.23099

198.7

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

Berkeleytrione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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