Ns00122961 (C21H28O6)

Structural Information

Molecular Formula

SMILES

CC12CC([C@H]3C([C@@H]1CC[C@@]2(C(=O)OC)O)CCC(=O)C4C3(C=CC4=O)C)O

InChI

InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1

InChIKey

KRYLHOFPHHPHIN-DLQOZDSXSA-N

Compound name

methyl (1S,11S,14R)-14,17-dihydroxy-2,15-dimethyl-5,7-dioxotetracyclo[8.7.0.02,6.011,15]heptadec-3-ene-14-carboxylate

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]+	377.195876	188.3
[M+Na]+	399.177818	194.8
[M-H]-	375.181324	192.8
[M+NH4]+	394.222423	210.2
[M+K]+	415.151758	191.2
[M+H-H2O]+	359.185860	186.1
[M+HCOO]-	421.186801	197.7
[M+CH3COO]-	435.202451	214.5
[M+Na-2H]-	397.163266	187.1
[M]+	376.18805142	184.4
[M]-	376.18914858	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.195876

188.3

[M+Na]+

399.177818

194.8

[M-H]-

375.181324

192.8

[M+NH4]+

394.222423

210.2

[M+K]+

415.151758

191.2

[M+H-H2O]+

359.185860

186.1

[M+HCOO]-

421.186801

197.7

[M+CH3COO]-

435.202451

214.5

[M+Na-2H]-

397.163266

187.1

[M]+

376.18805142

184.4

[M]-

376.18914858

184.4

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

Ns00122961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe