PubChemLite - Erybraedin b (C25H26O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=CC5=C4C=CC(O5)(C)C)O)C

InChI

InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3

InChIKey

XDRMVDDOBVPELW-UHFFFAOYSA-N

Compound name

17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-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]+	391.19038	196.0
[M+Na]+	413.17232	204.7
[M-H]-	389.17582	203.5
[M+NH4]+	408.21692	210.9
[M+K]+	429.14626	201.7
[M+H-H2O]+	373.18036	188.7
[M+HCOO]-	435.18130	205.4
[M+CH3COO]-	449.19695	205.6
[M+Na-2H]-	411.15777	198.2
[M]+	390.18255	199.4
[M]-	390.18365	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19038

196.0

[M+Na]+

413.17232

204.7

[M-H]-

389.17582

203.5

[M+NH4]+

408.21692

210.9

[M+K]+

429.14626

201.7

[M+H-H2O]+

373.18036

188.7

[M+HCOO]-

435.18130

205.4

[M+CH3COO]-

449.19695

205.6

[M+Na-2H]-

411.15777

198.2

[M]+

390.18255

199.4

[M]-

390.18365

199.4

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

Erybraedin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe