PubChemLite - 3-hhceo (C27H37F7O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)F)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

InChI=1S/C27H37F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)20-14-21(36)22-18-7-6-16-13-17(35)8-11-23(16,2)19(18)9-12-24(20,22)3/h15-17,19-20,35H,4-14H2,1-3H3/t15-,16+,17+,19+,20-,23+,24-/m1/s1

InChIKey

CBABDIQZPIMJTP-HSZKHUOXSA-N

Compound name

(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one

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]+	527.27548	231.2
[M+Na]+	549.25742	235.7
[M-H]-	525.26092	224.3
[M+NH4]+	544.30202	245.0
[M+K]+	565.23136	228.1
[M+H-H2O]+	509.26546	221.0
[M+HCOO]-	571.26640	224.9
[M+CH3COO]-	585.28205	245.4
[M+Na-2H]-	547.24287	226.5
[M]+	526.26765	216.6
[M]-	526.26875	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.27548

231.2

[M+Na]+

549.25742

235.7

[M-H]-

525.26092

224.3

[M+NH4]+

544.30202

245.0

[M+K]+

565.23136

228.1

[M+H-H2O]+

509.26546

221.0

[M+HCOO]-

571.26640

224.9

[M+CH3COO]-

585.28205

245.4

[M+Na-2H]-

547.24287

226.5

[M]+

526.26765

216.6

[M]-

526.26875

216.6

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

3-hhceo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe