PubChemLite - Stachyoside a (C21H34O15)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3

InChIKey

FQUORBSJLORVQE-UHFFFAOYSA-N

Compound name

7-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-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]+	527.19704	212.2
[M+Na]+	549.17898	213.1
[M-H]-	525.18248	205.9
[M+NH4]+	544.22358	212.0
[M+K]+	565.15292	215.3
[M+H-H2O]+	509.18702	205.5
[M+HCOO]-	571.18796	214.4
[M+CH3COO]-	585.20361	219.0
[M+Na-2H]-	547.16443	232.2
[M]+	526.18921	208.9
[M]-	526.19031	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19704

212.2

[M+Na]+

549.17898

213.1

[M-H]-

525.18248

205.9

[M+NH4]+

544.22358

212.0

[M+K]+

565.15292

215.3

[M+H-H2O]+

509.18702

205.5

[M+HCOO]-

571.18796

214.4

[M+CH3COO]-

585.20361

219.0

[M+Na-2H]-

547.16443

232.2

[M]+

526.18921

208.9

[M]-

526.19031

208.9

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

Stachyoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe