PubChemLite - Heteronemin (C29H44O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]5C1=CO[C@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C

InChI

InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1

InChIKey

VYIQDOVNWPEWRJ-JVQIYTTCSA-N

Compound name

[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-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]+	489.32106	216.4
[M+Na]+	511.30300	220.8
[M-H]-	487.30650	219.5
[M+NH4]+	506.34760	235.1
[M+K]+	527.27694	217.9
[M+H-H2O]+	471.31104	210.1
[M+HCOO]-	533.31198	216.3
[M+CH3COO]-	547.32763	241.8
[M+Na-2H]-	509.28845	213.9
[M]+	488.31323	214.8
[M]-	488.31433	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.32106

216.4

[M+Na]+

511.30300

220.8

[M-H]-

487.30650

219.5

[M+NH4]+

506.34760

235.1

[M+K]+

527.27694

217.9

[M+H-H2O]+

471.31104

210.1

[M+HCOO]-

533.31198

216.3

[M+CH3COO]-

547.32763

241.8

[M+Na-2H]-

509.28845

213.9

[M]+

488.31323

214.8

[M]-

488.31433

214.8

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

Heteronemin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe