PubChemLite - 99124-45-5 (C23H34O11)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC5C(C(C(C(O5)CO)O)O)O)C)COC(=O)C

InChI

InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3

InChIKey

HUIYHYRPRGTYKA-UHFFFAOYSA-N

Compound name

[10-hydroxy-1,5-dimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 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]+	487.21738	201.4
[M+Na]+	509.19932	207.3
[M-H]-	485.20282	206.0
[M+NH4]+	504.24392	207.4
[M+K]+	525.17326	209.5
[M+H-H2O]+	469.20736	199.6
[M+HCOO]-	531.20830	199.5
[M+CH3COO]-	545.22395	233.5
[M+Na-2H]-	507.18477	203.4
[M]+	486.20955	208.7
[M]-	486.21065	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.21738

201.4

[M+Na]+

509.19932

207.3

[M-H]-

485.20282

206.0

[M+NH4]+

504.24392

207.4

[M+K]+

525.17326

209.5

[M+H-H2O]+

469.20736

199.6

[M+HCOO]-

531.20830

199.5

[M+CH3COO]-

545.22395

233.5

[M+Na-2H]-

507.18477

203.4

[M]+

486.20955

208.7

[M]-

486.21065

208.7

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

99124-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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