1693-63-6 (C25H36O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChI

InChI=1S/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3/t18-,19-,20-,21-,22+,24-,25-/m0/s1

InChIKey

UVOTXHBDYFWIBF-YLCICSEWSA-N

Compound name

[2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	417.263576	203.0
[M+Na]+	439.245518	205.3
[M-H]-	415.249024	206.1
[M+NH4]+	434.290123	221.4
[M+K]+	455.219458	201.9
[M+H-H2O]+	399.253560	197.0
[M+HCOO]-	461.254501	209.7
[M+CH3COO]-	475.270151	227.9
[M+Na-2H]-	437.230966	199.0
[M]+	416.25575142	200.3
[M]-	416.25684858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.263576

203.0

[M+Na]+

439.245518

205.3

[M-H]-

415.249024

206.1

[M+NH4]+

434.290123

221.4

[M+K]+

455.219458

201.9

[M+H-H2O]+

399.253560

197.0

[M+HCOO]-

461.254501

209.7

[M+CH3COO]-

475.270151

227.9

[M+Na-2H]-

437.230966

199.0

[M]+

416.25575142

200.3

[M]-

416.25684858

200.3

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

1693-63-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe