PubChemLite - Sartorypyrone g (C28H40O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)C)C)O

InChI

InChI=1S/C28H40O5/c1-17(8-11-21-23(30)16-19(3)32-26(21)31)9-12-22-18(2)10-13-24-27(5,6)25(33-20(4)29)14-15-28(22,24)7/h8,16,22,24-25,30H,2,9-15H2,1,3-7H3/b17-8+/t22-,24-,25-,28+/m0/s1

InChIKey

ATKBLSRWUFYKSB-MPEQJHNYSA-N

Compound name

[(2S,4aR,5S,8aR)-5-[(E)-5-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-methylpent-3-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

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]+	457.29485	209.1
[M+Na]+	479.27679	214.2
[M-H]-	455.28029	214.6
[M+NH4]+	474.32139	221.3
[M+K]+	495.25073	210.9
[M+H-H2O]+	439.28483	202.4
[M+HCOO]-	501.28577	218.2
[M+CH3COO]-	515.30142	237.1
[M+Na-2H]-	477.26224	204.9
[M]+	456.28702	210.1
[M]-	456.28812	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.29485

209.1

[M+Na]+

479.27679

214.2

[M-H]-

455.28029

214.6

[M+NH4]+

474.32139

221.3

[M+K]+

495.25073

210.9

[M+H-H2O]+

439.28483

202.4

[M+HCOO]-

501.28577

218.2

[M+CH3COO]-

515.30142

237.1

[M+Na-2H]-

477.26224

204.9

[M]+

456.28702

210.1

[M]-

456.28812

210.1

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

Sartorypyrone g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe