PubChemLite - Ephedrannin a (C30H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)O[C@@]5([C@H]([C@H]4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O

InChI

InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1

InChIKey

GPBSBBVDERLESN-QZFRTWIZSA-N

Compound name

(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

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]+	557.10788	229.6
[M+Na]+	579.08982	237.8
[M-H]-	555.09332	236.1
[M+NH4]+	574.13442	231.3
[M+K]+	595.06376	239.3
[M+H-H2O]+	539.09786	216.9
[M+HCOO]-	601.09880	230.4
[M+CH3COO]-	615.11445	234.5
[M+Na-2H]-	577.07527	246.0
[M]+	556.10005	245.7
[M]-	556.10115	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.10788

229.6

[M+Na]+

579.08982

237.8

[M-H]-

555.09332

236.1

[M+NH4]+

574.13442

231.3

[M+K]+

595.06376

239.3

[M+H-H2O]+

539.09786

216.9

[M+HCOO]-

601.09880

230.4

[M+CH3COO]-

615.11445

234.5

[M+Na-2H]-

577.07527

246.0

[M]+

556.10005

245.7

[M]-

556.10115

245.7

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

Ephedrannin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe