PubChemLite - Hippuristanol (C28H46O5)

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(CC[C@H](C6)O)C)O)C)(C)O)OC1(C)C

InChI

InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1

InChIKey

HPHXKNOXVBFETI-SHCCRYCOSA-N

Compound name

(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol

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]+	463.34181	206.8
[M+Na]+	485.32375	210.6
[M+NH4]+	480.36835	220.9
[M+K]+	501.29769	203.2
[M-H]-	461.32725	209.9
[M+Na-2H]-	483.30920	205.5
[M]+	462.33398	208.7
[M]-	462.33508	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.34181

206.8

[M+Na]+

485.32375

210.6

[M+NH4]+

480.36835

220.9

[M+K]+

501.29769

203.2

[M-H]-

461.32725

209.9

[M+Na-2H]-

483.30920

205.5

[M]+

462.33398

208.7

[M]-

462.33508

208.7

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

Hippuristanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe