PubChemLite - Petalostemumol (C30H36O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C(=C1C2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)O)C

InChI

InChI=1S/C30H36O7/c1-15(2)7-10-18-13-23(33)26(34)20(12-9-17(5)6)24(18)30-28(36)27(35)25-22(32)14-21(31)19(29(25)37-30)11-8-16(3)4/h7-9,13-14,28,30-34,36H,10-12H2,1-6H3/t28-,30?/m0/s1

InChIKey

DDKWTXSGQOKXGP-MBCWZBCWSA-N

Compound name

(3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-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]+	509.25338	226.6
[M+Na]+	531.23532	231.3
[M-H]-	507.23882	228.0
[M+NH4]+	526.27992	230.2
[M+K]+	547.20926	226.7
[M+H-H2O]+	491.24336	219.0
[M+HCOO]-	553.24430	232.3
[M+CH3COO]-	567.25995	244.3
[M+Na-2H]-	529.22077	216.5
[M]+	508.24555	228.0
[M]-	508.24665	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.25338

226.6

[M+Na]+

531.23532

231.3

[M-H]-

507.23882

228.0

[M+NH4]+

526.27992

230.2

[M+K]+

547.20926

226.7

[M+H-H2O]+

491.24336

219.0

[M+HCOO]-

553.24430

232.3

[M+CH3COO]-

567.25995

244.3

[M+Na-2H]-

529.22077

216.5

[M]+

508.24555

228.0

[M]-

508.24665

228.0

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

Petalostemumol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe