Compound np-012576 (C36H56O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(O[C@H](C(C2O)O)O[C@H]3C[C@H]([C@]4(C(C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)CO)O)OC)O

InChI

InChI=1S/C36H56O14/c1-16-26(40)31(45-4)29(43)33(47-16)50-30-23(14-37)49-32(28(42)27(30)41)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16?,18?,19-,20-,21?,22?,23?,24-,26?,27?,28?,29?,30?,31?,32-,33?,34-,35+,36+/m1/s1

InChIKey

DQIYJLQYJNLYLJ-SLOABROESA-N

Compound name

3-[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	713.374276	262.1
[M+Na]+	735.356218	263.6
[M-H]-	711.359724	257.6
[M+NH4]+	730.400823	262.4
[M+K]+	751.330158	266.5
[M+H-H2O]+	695.364260	254.2
[M+HCOO]-	757.365201	263.7
[M+CH3COO]-	771.380851	267.2
[M+Na-2H]-	733.341666	278.8
[M]+	712.36645142	261.8
[M]-	712.36754858	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.374276

262.1

[M+Na]+

735.356218

263.6

[M-H]-

711.359724

257.6

[M+NH4]+

730.400823

262.4

[M+K]+

751.330158

266.5

[M+H-H2O]+

695.364260

254.2

[M+HCOO]-

757.365201

263.7

[M+CH3COO]-

771.380851

267.2

[M+Na-2H]-

733.341666

278.8

[M]+

712.36645142

261.8

[M]-

712.36754858

261.8

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

Compound np-012576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe