1176-21-2 (C25H36O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h6,19-22H,7-14H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1

InChIKey

JLYQTAVPLWZAFP-JNFBOQJPSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	417.263576	202.0
[M+Na]+	439.245518	205.5
[M-H]-	415.249024	205.4
[M+NH4]+	434.290123	222.4
[M+K]+	455.219458	202.2
[M+H-H2O]+	399.253560	196.3
[M+HCOO]-	461.254501	208.6
[M+CH3COO]-	475.270151	227.6
[M+Na-2H]-	437.230966	199.3
[M]+	416.25575142	199.8
[M]-	416.25684858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.263576

202.0

[M+Na]+

439.245518

205.5

[M-H]-

415.249024

205.4

[M+NH4]+

434.290123

222.4

[M+K]+

455.219458

202.2

[M+H-H2O]+

399.253560

196.3

[M+HCOO]-

461.254501

208.6

[M+CH3COO]-

475.270151

227.6

[M+Na-2H]-

437.230966

199.3

[M]+

416.25575142

199.8

[M]-

416.25684858

199.8

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

1176-21-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe