PubChemLite - 111010-27-6 (C21H18O7)

Structural Information

Molecular Formula

SMILES

C=C(CO)C1CC2=CC3=C(C=C2O1)OCC4(C3OC5=CC6=C(C=C54)OCO6)O

InChI

InChI=1S/C21H18O7/c1-10(7-22)14-3-11-2-12-16(5-15(11)27-14)24-8-21(23)13-4-18-19(26-9-25-18)6-17(13)28-20(12)21/h2,4-6,14,20,22-23H,1,3,7-9H2

InChIKey

DJHQWCYVXKGRAS-UHFFFAOYSA-N

Compound name

6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol

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]+	383.11254	180.2
[M+Na]+	405.09448	188.8
[M-H]-	381.09798	189.2
[M+NH4]+	400.13908	195.8
[M+K]+	421.06842	189.2
[M+H-H2O]+	365.10252	179.4
[M+HCOO]-	427.10346	188.1
[M+CH3COO]-	441.11911	190.9
[M+Na-2H]-	403.07993	182.2
[M]+	382.10471	185.4
[M]-	382.10581	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.11254

180.2

[M+Na]+

405.09448

188.8

[M-H]-

381.09798

189.2

[M+NH4]+

400.13908

195.8

[M+K]+

421.06842

189.2

[M+H-H2O]+

365.10252

179.4

[M+HCOO]-

427.10346

188.1

[M+CH3COO]-

441.11911

190.9

[M+Na-2H]-

403.07993

182.2

[M]+

382.10471

185.4

[M]-

382.10581

185.4

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

111010-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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