PubChemLite - Dtxsid001101504 (C39H64O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)O)O)C)C)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3

InChIKey

DHEBGTQGALZORI-UHFFFAOYSA-N

Compound name

2-[[3,4-dihydroxy-6-[[16-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-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]+	789.42671	273.2
[M+Na]+	811.40865	274.3
[M-H]-	787.41215	267.7
[M+NH4]+	806.45325	273.3
[M+K]+	827.38259	274.9
[M+H-H2O]+	771.41669	266.7
[M+HCOO]-	833.41763	274.4
[M+CH3COO]-	847.43328	277.6
[M+Na-2H]-	809.39410	295.8
[M]+	788.41888	275.8
[M]-	788.41998	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.42671

273.2

[M+Na]+

811.40865

274.3

[M-H]-

787.41215

267.7

[M+NH4]+

806.45325

273.3

[M+K]+

827.38259

274.9

[M+H-H2O]+

771.41669

266.7

[M+HCOO]-

833.41763

274.4

[M+CH3COO]-

847.43328

277.6

[M+Na-2H]-

809.39410

295.8

[M]+

788.41888

275.8

[M]-

788.41998

275.8

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

Dtxsid001101504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe