PubChemLite - Pasakbumin-b (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@](CO4)([C@@H]([C@]6([C@@]5([C@H](C(=O)O3)O)O)CO6)O)O)C)O

InChI

InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-19-14(16)17(26,5-29-19)15(25)18(6-28-18)20(19,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14-,15-,16+,17+,18-,19?,20+/m0/s1

InChIKey

WWWSEYPAQRJFGL-AOKOONSQSA-N

Compound name

(4S,5S,6S,7S,8R,11R,13S,17S,18S,19S)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[2,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione

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]+	425.14421	186.4
[M+Na]+	447.12615	196.7
[M-H]-	423.12965	190.5
[M+NH4]+	442.17075	200.0
[M+K]+	463.10009	198.2
[M+H-H2O]+	407.13419	184.4
[M+HCOO]-	469.13513	182.3
[M+CH3COO]-	483.15078	194.4
[M+Na-2H]-	445.11160	194.0
[M]+	424.13638	192.8
[M]-	424.13748	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

186.4

[M+Na]+

447.12615

196.7

[M-H]-

423.12965

190.5

[M+NH4]+

442.17075

200.0

[M+K]+

463.10009

198.2

[M+H-H2O]+

407.13419

184.4

[M+HCOO]-

469.13513

182.3

[M+CH3COO]-

483.15078

194.4

[M+Na-2H]-

445.11160

194.0

[M]+

424.13638

192.8

[M]-

424.13748

192.8

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

Pasakbumin-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe