PubChemLite - 75801-95-5 (C42H72O15)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O

InChI

InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3

InChIKey

WBYJYPOPDKQBQJ-UHFFFAOYSA-N

Compound name

2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol

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]+	817.49438	270.7
[M+Na]+	839.47632	269.4
[M+NH4]+	834.52092	270.2
[M+K]+	855.45026	274.8
[M-H]-	815.47982	263.9
[M+Na-2H]-	837.46177	284.9
[M]+	816.48655	268.7
[M]-	816.48765	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.49438

270.7

[M+Na]+

839.47632

269.4

[M+NH4]+

834.52092

270.2

[M+K]+

855.45026

274.8

[M-H]-

815.47982

263.9

[M+Na-2H]-

837.46177

284.9

[M]+

816.48655

268.7

[M]-

816.48765

268.7

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

75801-95-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe