PubChemLite - [2,12-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-3-yl] 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate (C39H65NO11)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3=C(C2(CC(C1OC(=O)CC(CC(=O)CNCC(=O)OC)O)O)C)CC(C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)O)C

InChI

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

InChIKey

SSGYYGXYMFWIQF-UHFFFAOYSA-N

Compound name

[2,12-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-3-yl] 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

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	253.3
[M+Na]+	746.44497	253.4
[M+NH4]+	741.48957	253.6
[M+K]+	762.41891	253.8
[M-H]-	722.44847	247.2
[M+Na-2H]-	744.43042	265.5
[M]+	723.45520	251.9
[M]-	723.45630	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.46303

253.3

[M+Na]+

746.44497

253.4

[M+NH4]+

741.48957

253.6

[M+K]+

762.41891

253.8

[M-H]-

722.44847

247.2

[M+Na-2H]-

744.43042

265.5

[M]+

723.45520

251.9

[M]-

723.45630

251.9

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

[2,12-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-3-yl] 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe