PubChemLite - 78887-73-7 (C42H70O13)

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

InChI

InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3

InChIKey

MIVTTWSEHJAYFE-UHFFFAOYSA-N

Compound name

2-[[6-[[17-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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]+	783.48888	272.0
[M+Na]+	805.47082	274.3
[M-H]-	781.47432	270.1
[M+NH4]+	800.51542	273.1
[M+K]+	821.44476	269.3
[M+H-H2O]+	765.47886	261.0
[M+HCOO]-	827.47980	274.2
[M+CH3COO]-	841.49545	277.4
[M+Na-2H]-	803.45627	295.5
[M]+	782.48105	280.8
[M]-	782.48215	280.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.48888

272.0

[M+Na]+

805.47082

274.3

[M-H]-

781.47432

270.1

[M+NH4]+

800.51542

273.1

[M+K]+

821.44476

269.3

[M+H-H2O]+

765.47886

261.0

[M+HCOO]-

827.47980

274.2

[M+CH3COO]-

841.49545

277.4

[M+Na-2H]-

803.45627

295.5

[M]+

782.48105

280.8

[M]-

782.48215

280.8

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

78887-73-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe