Megxp0_001890 (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@@](C)(C1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C

InChI

InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21?,22?,23-,24+,27-,28+,29+,30-/m0/s1

InChIKey

NJICGAVMYWKCMW-AUROBHDASA-N

Compound name

(5R,8R,9R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	443.388346	213.8
[M+Na]+	465.370288	217.1
[M-H]-	441.373794	215.2
[M+NH4]+	460.414893	235.2
[M+K]+	481.344228	210.3
[M+H-H2O]+	425.378330	208.7
[M+HCOO]-	487.379271	215.5
[M+CH3COO]-	501.394921	234.7
[M+Na-2H]-	463.355736	210.8
[M]+	442.38052142	208.2
[M]-	442.38161858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

213.8

[M+Na]+

465.370288

217.1

[M-H]-

441.373794

215.2

[M+NH4]+

460.414893

235.2

[M+K]+

481.344228

210.3

[M+H-H2O]+

425.378330

208.7

[M+HCOO]-

487.379271

215.5

[M+CH3COO]-

501.394921

234.7

[M+Na-2H]-

463.355736

210.8

[M]+

442.38052142

208.2

[M]-

442.38161858

208.2

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

Megxp0_001890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe