3517-51-9 (C27H36O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)C)C)OC(=O)C

InChI

InChI=1S/C27H36O8/c1-15(28)33-14-23(32)27(35-17(3)30)11-9-21-20-7-6-18-12-19(31)8-10-25(18,4)24(20)22(34-16(2)29)13-26(21,27)5/h12,20-22,24H,6-11,13-14H2,1-5H3/t20-,21-,22-,24+,25-,26-,27-/m0/s1

InChIKey

RDTYFNDRVBLKAX-GVVWVFJASA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-diacetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	489.248306	211.6
[M+Na]+	511.230248	214.6
[M-H]-	487.233754	214.6
[M+NH4]+	506.274853	228.7
[M+K]+	527.204188	213.2
[M+H-H2O]+	471.238290	207.1
[M+HCOO]-	533.239231	217.2
[M+CH3COO]-	547.254881	240.2
[M+Na-2H]-	509.215696	208.5
[M]+	488.24048142	213.2
[M]-	488.24157858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.248306

211.6

[M+Na]+

511.230248

214.6

[M-H]-

487.233754

214.6

[M+NH4]+

506.274853

228.7

[M+K]+

527.204188

213.2

[M+H-H2O]+

471.238290

207.1

[M+HCOO]-

533.239231

217.2

[M+CH3COO]-

547.254881

240.2

[M+Na-2H]-

509.215696

208.5

[M]+

488.24048142

213.2

[M]-

488.24157858

213.2

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

3517-51-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe