PubChemLite - 1179-87-9 (C29H36O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CC=C6

InChI

InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1

InChIKey

AHBKIEXBQNRDNL-BXXPAUNWSA-N

Compound name

(1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

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]+	449.26863	208.4
[M+Na]+	471.25057	214.8
[M-H]-	447.25407	217.6
[M+NH4]+	466.29517	229.1
[M+K]+	487.22451	210.2
[M+H-H2O]+	431.25861	199.9
[M+HCOO]-	493.25955	213.8
[M+CH3COO]-	507.27520	216.1
[M+Na-2H]-	469.23602	206.4
[M]+	448.26080	205.5
[M]-	448.26190	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.26863

208.4

[M+Na]+

471.25057

214.8

[M-H]-

447.25407

217.6

[M+NH4]+

466.29517

229.1

[M+K]+

487.22451

210.2

[M+H-H2O]+

431.25861

199.9

[M+HCOO]-

493.25955

213.8

[M+CH3COO]-

507.27520

216.1

[M+Na-2H]-

469.23602

206.4

[M]+

448.26080

205.5

[M]-

448.26190

205.5

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

1179-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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