PubChemLite - 210980-68-0 (C25H36O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC=CC(=O)O3)C

InChI

InChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3/t16-,17-,19-,20-,21-,23-/m0/s1

InChIKey

BIYWBTKPNWCYHM-RLSQPJRHSA-N

Compound name

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

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]+	401.26863	200.3
[M+Na]+	423.25057	203.4
[M-H]-	399.25407	206.7
[M+NH4]+	418.29517	211.1
[M+K]+	439.22451	201.0
[M+H-H2O]+	383.25861	192.2
[M+HCOO]-	445.25955	211.0
[M+CH3COO]-	459.27520	227.9
[M+Na-2H]-	421.23602	198.2
[M]+	400.26080	200.5
[M]-	400.26190	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

200.3

[M+Na]+

423.25057

203.4

[M-H]-

399.25407

206.7

[M+NH4]+

418.29517

211.1

[M+K]+

439.22451

201.0

[M+H-H2O]+

383.25861

192.2

[M+HCOO]-

445.25955

211.0

[M+CH3COO]-

459.27520

227.9

[M+Na-2H]-

421.23602

198.2

[M]+

400.26080

200.5

[M]-

400.26190

200.5

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

210980-68-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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