PubChemLite - Ebelactone b (C21H36O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1[C@@H](OC1=O)[C@@H](C)C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@H](C)CC)O)/C

InChI

InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1

InChIKey

UNBMQQNYLCPCHS-VYNDPHDASA-N

Compound name

(3S,4S)-3-ethyl-4-[(E,2S,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]oxetan-2-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]+	353.26863	199.5
[M+Na]+	375.25057	198.6
[M-H]-	351.25407	200.3
[M+NH4]+	370.29517	203.7
[M+K]+	391.22451	201.7
[M+H-H2O]+	335.25861	187.4
[M+HCOO]-	397.25955	208.4
[M+CH3COO]-	411.27520	223.2
[M+Na-2H]-	373.23602	188.4
[M]+	352.26080	210.0
[M]-	352.26190	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.26863

199.5

[M+Na]+

375.25057

198.6

[M-H]-

351.25407

200.3

[M+NH4]+

370.29517

203.7

[M+K]+

391.22451

201.7

[M+H-H2O]+

335.25861

187.4

[M+HCOO]-

397.25955

208.4

[M+CH3COO]-

411.27520

223.2

[M+Na-2H]-

373.23602

188.4

[M]+

352.26080

210.0

[M]-

352.26190

210.0

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

Ebelactone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe