PubChemLite - Sanggenol c (C30H36O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)/C)C

InChI

InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-15-21(12-14-23(20)31)29-28(35)27(34)26-25(33)16-24(32)22(30(26)36-29)13-9-18(3)4/h7,9-10,12,14-16,28-29,31-33,35H,6,8,11,13H2,1-5H3/b19-10+/t28-,29+/m0/s1

InChIKey

YQTHMAXSLMBWGP-JKDFNBTQSA-N

Compound name

(2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-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]+	493.25848	224.2
[M+Na]+	515.24042	228.0
[M-H]-	491.24392	226.2
[M+NH4]+	510.28502	228.8
[M+K]+	531.21436	222.7
[M+H-H2O]+	475.24846	216.1
[M+HCOO]-	537.24940	231.4
[M+CH3COO]-	551.26505	240.6
[M+Na-2H]-	513.22587	215.5
[M]+	492.25065	225.0
[M]-	492.25175	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25848

224.2

[M+Na]+

515.24042

228.0

[M-H]-

491.24392

226.2

[M+NH4]+

510.28502

228.8

[M+K]+

531.21436

222.7

[M+H-H2O]+

475.24846

216.1

[M+HCOO]-

537.24940

231.4

[M+CH3COO]-

551.26505

240.6

[M+Na-2H]-

513.22587

215.5

[M]+

492.25065

225.0

[M]-

492.25175

225.0

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

Sanggenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe