PubChemLite - [3,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate (C39H65NO11)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3=C(C2(CC(C1O)OC(=O)CC(C)(CC(=O)NCC(=O)OC)O)C)CC(C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)O)C

InChI

InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)

InChIKey

YKNPFZYHSXIFMX-UHFFFAOYSA-N

Compound name

[3,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate

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]+	724.46303	248.6
[M+Na]+	746.44497	248.7
[M+NH4]+	741.48957	248.8
[M+K]+	762.41891	249.5
[M-H]-	722.44847	242.4
[M+Na-2H]-	744.43042	260.0
[M]+	723.45520	247.1
[M]-	723.45630	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.46303

248.6

[M+Na]+

746.44497

248.7

[M+NH4]+

741.48957

248.8

[M+K]+

762.41891

249.5

[M-H]-

722.44847

242.4

[M+Na-2H]-

744.43042

260.0

[M]+

723.45520

247.1

[M]-

723.45630

247.1

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

[3,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe