PubChemLite - Triamcinolone diacetate (C25H31FO8)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O

InChI

InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1

InChIKey

XGMPVBXKDAHORN-RBWIMXSLSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	479.20758	206.7
[M+Na]+	501.18952	213.1
[M-H]-	477.19302	207.3
[M+NH4]+	496.23412	225.5
[M+K]+	517.16346	210.3
[M+H-H2O]+	461.19756	202.6
[M+HCOO]-	523.19850	211.2
[M+CH3COO]-	537.21415	234.0
[M+Na-2H]-	499.17497	206.4
[M]+	478.19975	207.4
[M]-	478.20085	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20758

206.7

[M+Na]+

501.18952

213.1

[M-H]-

477.19302

207.3

[M+NH4]+

496.23412

225.5

[M+K]+

517.16346

210.3

[M+H-H2O]+

461.19756

202.6

[M+HCOO]-

523.19850

211.2

[M+CH3COO]-

537.21415

234.0

[M+Na-2H]-

499.17497

206.4

[M]+

478.19975

207.4

[M]-

478.20085

207.4

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

Triamcinolone diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe