PubChemLite - Diflucortolone valerate (C27H36F2O5)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C

InChI

InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1

InChIKey

HHJIUUAMYGBVSD-YTFFSALGSA-N

Compound name

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

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]+	479.26036	216.1
[M+Na]+	501.24230	221.2
[M+NH4]+	496.28690	224.2
[M+K]+	517.21624	212.1
[M-H]-	477.24580	212.9
[M+Na-2H]-	499.22775	214.9
[M]+	478.25253	215.8
[M]-	478.25363	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.26036

216.1

[M+Na]+

501.24230

221.2

[M+NH4]+

496.28690

224.2

[M+K]+

517.21624

212.1

[M-H]-

477.24580

212.9

[M+Na-2H]-

499.22775

214.9

[M]+

478.25253

215.8

[M]-

478.25363

215.8

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

Diflucortolone valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe