PubChemLite - Sanctolide a (C24H41NO6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](C[C@@H]1CCC(C(=O)N(/C=C/CC(=O)O[C@H](C(=O)O1)C(C)C)C)C)OC

InChI

InChI=1S/C24H41NO6/c1-7-8-9-11-19(29-6)16-20-14-13-18(4)23(27)25(5)15-10-12-21(26)31-22(17(2)3)24(28)30-20/h10,15,17-20,22H,7-9,11-14,16H2,1-6H3/b15-10+/t18?,19-,20-,22-/m0/s1

InChIKey

AOZCVYYAEZOYGW-IYSKLBKZSA-N

Compound name

(3S,7E,14S)-14-[(2S)-2-methoxyheptyl]-9,11-dimethyl-3-propan-2-yl-1,4-dioxa-9-azacyclotetradec-7-ene-2,5,10-trione

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]+	440.30068	207.3
[M+Na]+	462.28262	210.6
[M-H]-	438.28612	208.4
[M+NH4]+	457.32722	210.5
[M+K]+	478.25656	211.2
[M+H-H2O]+	422.29066	203.2
[M+HCOO]-	484.29160	217.2
[M+CH3COO]-	498.30725	229.2
[M+Na-2H]-	460.26807	200.3
[M]+	439.29285	208.6
[M]-	439.29395	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.30068

207.3

[M+Na]+

462.28262

210.6

[M-H]-

438.28612

208.4

[M+NH4]+

457.32722

210.5

[M+K]+

478.25656

211.2

[M+H-H2O]+

422.29066

203.2

[M+HCOO]-

484.29160

217.2

[M+CH3COO]-

498.30725

229.2

[M+Na-2H]-

460.26807

200.3

[M]+

439.29285

208.6

[M]-

439.29395

208.6

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

Sanctolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe