PubChemLite - Carpelastofuran (C30H34O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)CC(O2)C(C)(C)O)C

InChI

InChI=1S/C30H34O8/c1-14(2)7-9-17-27-19(13-22(37-27)30(5,6)35)25(33)23-24(32)18-12-21(29(3,4)34)36-20-11-15(31)8-10-16(20)26(18)38-28(17)23/h7-8,10-11,21-22,31,33-35H,9,12-13H2,1-6H3

InChIKey

CMAJARWNSTVDIA-UHFFFAOYSA-N

Compound name

4,17-dihydroxy-7,21-bis(2-hydroxypropan-2-yl)-10-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.9.0.03,11.05,9.014,19]docosa-1(13),3(11),4,9,14(19),15,17-heptaen-2-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]+	523.23262	227.1
[M+Na]+	545.21456	233.0
[M-H]-	521.21806	233.1
[M+NH4]+	540.25916	232.9
[M+K]+	561.18850	236.8
[M+H-H2O]+	505.22260	224.3
[M+HCOO]-	567.22354	229.9
[M+CH3COO]-	581.23919	245.2
[M+Na-2H]-	543.20001	228.4
[M]+	522.22479	230.7
[M]-	522.22589	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.23262

227.1

[M+Na]+

545.21456

233.0

[M-H]-

521.21806

233.1

[M+NH4]+

540.25916

232.9

[M+K]+

561.18850

236.8

[M+H-H2O]+

505.22260

224.3

[M+HCOO]-

567.22354

229.9

[M+CH3COO]-

581.23919

245.2

[M+Na-2H]-

543.20001

228.4

[M]+

522.22479

230.7

[M]-

522.22589

230.7

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

Carpelastofuran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe