PubChemLite - 2-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (C41H70O13)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C

InChI

InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

InChIKey

HJRVLGWTJSLQIG-UHFFFAOYSA-N

Compound name

2-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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]+	771.48888	263.1
[M+Na]+	793.47082	260.7
[M+NH4]+	788.51542	261.4
[M+K]+	809.44476	266.7
[M-H]-	769.47432	254.9
[M+Na-2H]-	791.45627	275.1
[M]+	770.48105	259.8
[M]-	770.48215	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.48888

263.1

[M+Na]+

793.47082

260.7

[M+NH4]+

788.51542

261.4

[M+K]+

809.44476

266.7

[M-H]-

769.47432

254.9

[M+Na-2H]-

791.45627

275.1

[M]+

770.48105

259.8

[M]-

770.48215

259.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe