PubChemLite - [4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate (C37H60O7)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(COC1C(C(C(CO1)O)O)O)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C

InChI

InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3

InChIKey

SBGVGAGMQOZWRL-UHFFFAOYSA-N

Compound name

[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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]+	617.44118	249.9
[M+Na]+	639.42312	249.3
[M-H]-	615.42662	250.8
[M+NH4]+	634.46772	260.8
[M+K]+	655.39706	246.6
[M+H-H2O]+	599.43116	244.5
[M+HCOO]-	661.43210	243.6
[M+CH3COO]-	675.44775	263.4
[M+Na-2H]-	637.40857	241.3
[M]+	616.43335	246.5
[M]-	616.43445	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.44118

249.9

[M+Na]+

639.42312

249.3

[M-H]-

615.42662

250.8

[M+NH4]+

634.46772

260.8

[M+K]+

655.39706

246.6

[M+H-H2O]+

599.43116

244.5

[M+HCOO]-

661.43210

243.6

[M+CH3COO]-

675.44775

263.4

[M+Na-2H]-

637.40857

241.3

[M]+

616.43335

246.5

[M]-

616.43445

246.5

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

[4,4,10,13,14-pentamethyl-17-[6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe