PubChemLite - 2-[[7,16-dihydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (C35H58O7)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)O)C)C)C)O

InChI

InChI=1S/C35H58O7/c1-19(2)10-9-11-20(3)27-24(37)17-35(8)30-23(36)16-22-21(33(30,6)14-15-34(27,35)7)12-13-26(32(22,4)5)42-31-29(40)28(39)25(38)18-41-31/h10,16,20-21,23-31,36-40H,9,11-15,17-18H2,1-8H3

InChIKey

QQKQWCLXOKWADM-UHFFFAOYSA-N

Compound name

2-[[7,16-dihydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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]+	591.42558	243.7
[M+Na]+	613.40752	245.1
[M-H]-	589.41102	243.3
[M+NH4]+	608.45212	255.2
[M+K]+	629.38146	241.6
[M+H-H2O]+	573.41556	239.8
[M+HCOO]-	635.41650	235.9
[M+CH3COO]-	649.43215	257.6
[M+Na-2H]-	611.39297	235.7
[M]+	590.41775	239.1
[M]-	590.41885	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.42558

243.7

[M+Na]+

613.40752

245.1

[M-H]-

589.41102

243.3

[M+NH4]+

608.45212

255.2

[M+K]+

629.38146

241.6

[M+H-H2O]+

573.41556

239.8

[M+HCOO]-

635.41650

235.9

[M+CH3COO]-

649.43215

257.6

[M+Na-2H]-

611.39297

235.7

[M]+

590.41775

239.1

[M]-

590.41885

239.1

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

2-[[7,16-dihydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe