PubChemLite - (6s,9r,10s,11s,13s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthrene-17-carboxylic acid (C21H26F2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)O)O)C)O)F)C)F

InChI

InChI=1S/C21H26F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h4-5,7,10,12-13,15-16,25,28H,6,8-9H2,1-3H3,(H,26,27)/t10-,12?,13?,15+,16+,18+,19+,20+,21+/m1/s1

InChIKey

QSVBUQTYFQFEHC-FULJYSEXSA-N

Compound name

(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

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]+	397.18212	189.6
[M+Na]+	419.16406	199.2
[M-H]-	395.16756	189.0
[M+NH4]+	414.20866	211.9
[M+K]+	435.13800	193.1
[M+H-H2O]+	379.17210	184.6
[M+HCOO]-	441.17304	194.3
[M+CH3COO]-	455.18869	218.4
[M+Na-2H]-	417.14951	189.9
[M]+	396.17429	184.8
[M]-	396.17539	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.18212

189.6

[M+Na]+

419.16406

199.2

[M-H]-

395.16756

189.0

[M+NH4]+

414.20866

211.9

[M+K]+

435.13800

193.1

[M+H-H2O]+

379.17210

184.6

[M+HCOO]-

441.17304

194.3

[M+CH3COO]-

455.18869

218.4

[M+Na-2H]-

417.14951

189.9

[M]+

396.17429

184.8

[M]-

396.17539

184.8

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

(6s,9r,10s,11s,13s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthrene-17-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe