1097-51-4 (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C

InChI

InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

InChIKey

LHNVKVKZPHUYQO-SRWWVFQWSA-N

Compound name

(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-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]+	329.211136	181.2
[M+Na]+	351.193078	189.5
[M-H]-	327.196584	187.5
[M+NH4]+	346.237683	200.0
[M+K]+	367.167018	186.4
[M+H-H2O]+	311.201120	175.6
[M+HCOO]-	373.202061	187.8
[M+CH3COO]-	387.217711	190.5
[M+Na-2H]-	349.178526	183.3
[M]+	328.20331142	181.4
[M]-	328.20440858	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

181.2

[M+Na]+

351.193078

189.5

[M-H]-

327.196584

187.5

[M+NH4]+

346.237683

200.0

[M+K]+

367.167018

186.4

[M+H-H2O]+

311.201120

175.6

[M+HCOO]-

373.202061

187.8

[M+CH3COO]-

387.217711

190.5

[M+Na-2H]-

349.178526

183.3

[M]+

328.20331142

181.4

[M]-

328.20440858

181.4

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

1097-51-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe