PubChemLite - 3-hydroxyimino-olean-12-en-28-oic acid methyl ester (C30H47NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC/C(=N\O)/C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C

InChI

InChI=1S/C30H47NO3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31-34)26(3,4)21(27)10-13-29(22,28)7/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)/b31-23+/t20-,21-,22+,27-,28+,29+,30-/m0/s1

InChIKey

JXAQIRMTFVLMTK-DKCYGXGMSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

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]+	470.36288	211.2
[M+Na]+	492.34482	216.2
[M-H]-	468.34832	213.1
[M+NH4]+	487.38942	233.3
[M+K]+	508.31876	210.6
[M+H-H2O]+	452.35286	201.4
[M+HCOO]-	514.35380	211.2
[M+CH3COO]-	528.36945	216.2
[M+Na-2H]-	490.33027	212.4
[M]+	469.35505	203.9
[M]-	469.35615	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.36288

211.2

[M+Na]+

492.34482

216.2

[M-H]-

468.34832

213.1

[M+NH4]+

487.38942

233.3

[M+K]+

508.31876

210.6

[M+H-H2O]+

452.35286

201.4

[M+HCOO]-

514.35380

211.2

[M+CH3COO]-

528.36945

216.2

[M+Na-2H]-

490.33027

212.4

[M]+

469.35505

203.9

[M]-

469.35615

203.9

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

3-hydroxyimino-olean-12-en-28-oic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe