PubChemLite - Kos-1803 (C27H36F3NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1/C=C/C/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=NOC(=C2)C)/C)/C(F)(F)F

InChI

InChI=1S/C27H36F3NO6/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-13-17(3)37-31-20)36-23(33)14-22(32)26(5,6)25(35)18(4)24(15)34/h7-8,10,12-13,15,18,21-22,24,32,34H,9,11,14H2,1-6H3/b8-7+,16-12+,19-10+/t15-,18+,21-,22-,24-/m0/s1

InChIKey

DNCHSYUWCVTLJJ-PHNYORQKSA-N

Compound name

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

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]+	528.25673	219.0
[M+Na]+	550.23867	226.0
[M-H]-	526.24217	219.5
[M+NH4]+	545.28327	221.5
[M+K]+	566.21261	224.0
[M+H-H2O]+	510.24671	215.6
[M+HCOO]-	572.24765	223.8
[M+CH3COO]-	586.26330	237.0
[M+Na-2H]-	548.22412	211.0
[M]+	527.24890	213.4
[M]-	527.25000	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.25673

219.0

[M+Na]+

550.23867

226.0

[M-H]-

526.24217

219.5

[M+NH4]+

545.28327

221.5

[M+K]+

566.21261

224.0

[M+H-H2O]+

510.24671

215.6

[M+HCOO]-

572.24765

223.8

[M+CH3COO]-

586.26330

237.0

[M+Na-2H]-

548.22412

211.0

[M]+

527.24890

213.4

[M]-

527.25000

213.4

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

Kos-1803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe