(e)-5-[(1s,4ar,8ar)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC/C(=C/C(=O)O)/CC[C@@H]1C(=CC[C@H]2[C@]1(CCCC2(C)C)C)C=O

InChI

InChI=1S/C22H32O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12-13,18-19H,5-6,8-11,14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1

InChIKey

KLGPVOFVVYHEGO-VBIQWIQDSA-N

Compound name

(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid

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]+	377.232256	189.7
[M+Na]+	399.214198	193.2
[M-H]-	375.217704	190.9
[M+NH4]+	394.258803	205.9
[M+K]+	415.188138	190.4
[M+H-H2O]+	359.222240	184.8
[M+HCOO]-	421.223181	201.0
[M+CH3COO]-	435.238831	218.0
[M+Na-2H]-	397.199646	187.6
[M]+	376.22443142	189.9
[M]-	376.22552858	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.232256

189.7

[M+Na]+

399.214198

193.2

[M-H]-

375.217704

190.9

[M+NH4]+

394.258803

205.9

[M+K]+

415.188138

190.4

[M+H-H2O]+

359.222240

184.8

[M+HCOO]-

421.223181

201.0

[M+CH3COO]-

435.238831

218.0

[M+Na-2H]-

397.199646

187.6

[M]+

376.22443142

189.9

[M]-

376.22552858

189.9

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

(e)-5-[(1s,4ar,8ar)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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