PubChemLite - Cinncassiol c1 19-glucoside (C26H38O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C3(CC4(C(C(=CC3=O)C(C)COC5C(C(C(C(O5)CO)O)O)O)(C(=O)C2(C1O)O4)C)O)C)O

InChI

InChI=1S/C26H38O12/c1-11-5-6-24(34)22(3)10-25(35)23(4,21(33)26(24,38-25)19(11)32)13(7-15(22)28)12(2)9-36-20-18(31)17(30)16(29)14(8-27)37-20/h7,11-12,14,16-20,27,29-32,34-35H,5-6,8-10H2,1-4H3

InChIKey

UUAKLIKPAJSLHI-UHFFFAOYSA-N

Compound name

2,6,9-trihydroxy-1,5,10-trimethyl-11-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-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]+	543.24358	202.7
[M+Na]+	565.22552	203.3
[M+NH4]+	560.27012	209.6
[M+K]+	581.19946	199.6
[M-H]-	541.22902	199.7
[M+Na-2H]-	563.21097	200.1
[M]+	542.23575	201.9
[M]-	542.23685	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.24358

202.7

[M+Na]+

565.22552

203.3

[M+NH4]+

560.27012

209.6

[M+K]+

581.19946

199.6

[M-H]-

541.22902

199.7

[M+Na-2H]-

563.21097

200.1

[M]+

542.23575

201.9

[M]-

542.23685

201.9

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

Cinncassiol c1 19-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe