PubChemLite - 240129-21-9 (C27H39F7O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)F)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

InChI

InChI=1S/C27H39F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)18-6-7-19-17-13-21-24(36-21)14-16(35)8-12-23(24,3)20(17)9-11-22(18,19)2/h15-21,35H,4-14H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+,22-,23-,24+/m1/s1

InChIKey

HYKMGIMCEAITDZ-YGWWPRODSA-N

Compound name

(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

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]+	529.29108	217.1
[M+Na]+	551.27302	222.1
[M-H]-	527.27652	212.4
[M+NH4]+	546.31762	227.0
[M+K]+	567.24696	217.6
[M+H-H2O]+	511.28106	207.8
[M+HCOO]-	573.28200	207.7
[M+CH3COO]-	587.29765	245.4
[M+Na-2H]-	549.25847	215.8
[M]+	528.28325	207.2
[M]-	528.28435	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.29108

217.1

[M+Na]+

551.27302

222.1

[M-H]-

527.27652

212.4

[M+NH4]+

546.31762

227.0

[M+K]+

567.24696

217.6

[M+H-H2O]+

511.28106

207.8

[M+HCOO]-

573.28200

207.7

[M+CH3COO]-

587.29765

245.4

[M+Na-2H]-

549.25847

215.8

[M]+

528.28325

207.2

[M]-

528.28435

207.2

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

240129-21-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe