PubChemLite - (3b,6a,12b,17a,20s)-dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside (C47H80O19)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(CO5)O)O)O)C)O)C)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C

InChI

InChI=1S/C47H80O19/c1-21(2)10-9-12-46(8,66-41-36(33(57)31(55)26(19-49)64-41)65-40-35(59)32(56)30(54)25(18-48)63-40)47(60)15-14-44(6)37(47)22(50)16-27-43(5)13-11-28(52)42(3,4)38(43)24(17-45(27,44)7)62-39-34(58)29(53)23(51)20-61-39/h10,22-41,48-60H,9,11-20H2,1-8H3

InChIKey

CXXVAICRCFBOHJ-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-methyl-2-[3,12,17-trihydroxy-4,4,8,10,14-pentamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	949.53664	290.0
[M+Na]+	971.51858	287.0
[M+NH4]+	966.56318	288.6
[M+K]+	987.49252	294.2
[M-H]-	947.52208	282.7
[M+Na-2H]-	969.50403	304.6
[M]+	948.52881	287.4
[M]-	948.52991	287.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.53664

290.0

[M+Na]+

971.51858

287.0

[M+NH4]+

966.56318

288.6

[M+K]+

987.49252

294.2

[M-H]-

947.52208

282.7

[M+Na-2H]-

969.50403

304.6

[M]+

948.52881

287.4

[M]-

948.52991

287.4

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

(3b,6a,12b,17a,20s)-dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe