PubChemLite - 3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one (C29H42O8)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=CC(=O)OC6)C)C)O)O)O

InChI

InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12-13,15,18-21,23-26,31-34H,4-11,14H2,1-3H3

InChIKey

QREPIJRHFLRVPB-UHFFFAOYSA-N

Compound name

3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[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]+	519.29524	221.7
[M+Na]+	541.27718	224.7
[M-H]-	517.28068	227.8
[M+NH4]+	536.32178	234.5
[M+K]+	557.25112	222.0
[M+H-H2O]+	501.28522	216.9
[M+HCOO]-	563.28616	219.7
[M+CH3COO]-	577.30181	226.3
[M+Na-2H]-	539.26263	216.4
[M]+	518.28741	216.2
[M]-	518.28851	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.29524

221.7

[M+Na]+

541.27718

224.7

[M-H]-

517.28068

227.8

[M+NH4]+

536.32178

234.5

[M+K]+

557.25112

222.0

[M+H-H2O]+

501.28522

216.9

[M+HCOO]-

563.28616

219.7

[M+CH3COO]-

577.30181

226.3

[M+Na-2H]-

539.26263

216.4

[M]+

518.28741

216.2

[M]-

518.28851

216.2

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

3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe