PubChemLite - 54662-30-5 (C30H36O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)CC5=CC=CC=C5

InChI

InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1

InChIKey

MEDVHSNRBPAIPU-XMOZQXTISA-N

Compound name

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

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]+	509.25338	214.4
[M+Na]+	531.23532	221.9
[M-H]-	507.23882	221.7
[M+NH4]+	526.27992	226.7
[M+K]+	547.20926	221.1
[M+H-H2O]+	491.24336	211.9
[M+HCOO]-	553.24430	221.7
[M+CH3COO]-	567.25995	240.5
[M+Na-2H]-	529.22077	214.2
[M]+	508.24555	219.9
[M]-	508.24665	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.25338

214.4

[M+Na]+

531.23532

221.9

[M-H]-

507.23882

221.7

[M+NH4]+

526.27992

226.7

[M+K]+

547.20926

221.1

[M+H-H2O]+

491.24336

211.9

[M+HCOO]-

553.24430

221.7

[M+CH3COO]-

567.25995

240.5

[M+Na-2H]-

529.22077

214.2

[M]+

508.24555

219.9

[M]-

508.24665

219.9

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

54662-30-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe