PubChemLite - 22-epi-hippurin-1 (C30H48O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@H](C6)O)OC(=O)C)C)O)C)(C)O)OC1(C)C

InChI

InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1

InChIKey

HRJBSUKSBJIMML-JQXFSTGHSA-N

Compound name

[(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-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]+	521.34728	222.0
[M+Na]+	543.32922	228.1
[M-H]-	519.33272	226.3
[M+NH4]+	538.37382	242.9
[M+K]+	559.30316	223.8
[M+H-H2O]+	503.33726	221.1
[M+HCOO]-	565.33820	218.9
[M+CH3COO]-	579.35385	227.6
[M+Na-2H]-	541.31467	217.2
[M]+	520.33945	220.1
[M]-	520.34055	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.34728

222.0

[M+Na]+

543.32922

228.1

[M-H]-

519.33272

226.3

[M+NH4]+

538.37382

242.9

[M+K]+

559.30316

223.8

[M+H-H2O]+

503.33726

221.1

[M+HCOO]-

565.33820

218.9

[M+CH3COO]-

579.35385

227.6

[M+Na-2H]-

541.31467

217.2

[M]+

520.33945

220.1

[M]-

520.34055

220.1

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

22-epi-hippurin-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe