PubChemLite - 12a-dehydroxyisoterreulactone a (C27H32O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)OC([C@@]1(CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)(C)C

InChI

InChI=1S/C27H32O7/c1-24(2)27(30)13-12-26(4)21(25(27,3)11-10-22(28)34-24)14-18-20(33-26)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1

InChIKey

MOBUBGUDFJFGGR-HHPVDLARSA-N

Compound name

(1R,2R,8S,11R)-8-hydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione

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]+	469.22208	206.5
[M+Na]+	491.20402	214.9
[M-H]-	467.20752	216.8
[M+NH4]+	486.24862	219.9
[M+K]+	507.17796	217.2
[M+H-H2O]+	451.21206	197.4
[M+HCOO]-	513.21300	213.4
[M+CH3COO]-	527.22865	214.9
[M+Na-2H]-	489.18947	211.9
[M]+	468.21425	207.6
[M]-	468.21535	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22208

206.5

[M+Na]+

491.20402

214.9

[M-H]-

467.20752

216.8

[M+NH4]+

486.24862

219.9

[M+K]+

507.17796

217.2

[M+H-H2O]+

451.21206

197.4

[M+HCOO]-

513.21300

213.4

[M+CH3COO]-

527.22865

214.9

[M+Na-2H]-

489.18947

211.9

[M]+

468.21425

207.6

[M]-

468.21535

207.6

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

12a-dehydroxyisoterreulactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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