PubChemLite - Roritoxin b (C29H34O11)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC6(C5OC(C6O)O)/C=C/C=C/C(=O)OC7C3(C8(CO8)C(C7)O2)C

InChI

InChI=1S/C29H34O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-22,24,31-32H,6,8-10,12-14H2,1-2H3/b5-3+,7-4+

InChIKey

WWNGAYLSKFTSBS-HJIKTHEYSA-N

Compound name

(20E,22E)-25,26-dihydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19-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]+	559.21738	176.1
[M+Na]+	581.19932	181.1
[M-H]-	557.20282	184.5
[M+NH4]+	576.24392	175.8
[M+K]+	597.17326	194.4
[M+H-H2O]+	541.20736	179.3
[M+HCOO]-	603.20830	165.6
[M+CH3COO]-	617.22395	181.5
[M+Na-2H]-	579.18477	237.5
[M]+	558.20955	185.2
[M]-	558.21065	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.21738

176.1

[M+Na]+

581.19932

181.1

[M-H]-

557.20282

184.5

[M+NH4]+

576.24392

175.8

[M+K]+

597.17326

194.4

[M+H-H2O]+

541.20736

179.3

[M+HCOO]-

603.20830

165.6

[M+CH3COO]-

617.22395

181.5

[M+Na-2H]-

579.18477

237.5

[M]+

558.20955

185.2

[M]-

558.21065

185.2

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

Roritoxin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe