PubChemLite - 20-deoxy-20-oxophorbol 12,13-dibutyrate (C28H38O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)C=O)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C

InChI

InChI=1S/C28H38O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,14,16,18-19,22,24,33-34H,7-10,13H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1

InChIKey

BSSVCYJMQUYSRI-YVQNUNKESA-N

Compound name

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate

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]+	503.26396	203.7
[M+Na]+	525.24590	210.3
[M+NH4]+	520.29050	212.3
[M+K]+	541.21984	204.8
[M-H]-	501.24940	208.3
[M+Na-2H]-	523.23135	207.5
[M]+	502.25613	207.3
[M]-	502.25723	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26396

203.7

[M+Na]+

525.24590

210.3

[M+NH4]+

520.29050

212.3

[M+K]+

541.21984

204.8

[M-H]-

501.24940

208.3

[M+Na-2H]-

523.23135

207.5

[M]+

502.25613

207.3

[M]-

502.25723

207.3

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

20-deoxy-20-oxophorbol 12,13-dibutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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