PubChemLite - Tp-6076 (C28H32F3N3O7)

Structural Information

Molecular Formula

SMILES

CCN(CC)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)[C@@H]5CCCN5)C(F)(F)F

InChI

InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35-36,39,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1

InChIKey

SRAXMTXWTUABCM-DOYYSQEVSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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]+	580.22652	233.5
[M+Na]+	602.20846	237.6
[M-H]-	578.21196	231.1
[M+NH4]+	597.25306	239.0
[M+K]+	618.18240	233.4
[M+H-H2O]+	562.21650	225.6
[M+HCOO]-	624.21744	232.3
[M+CH3COO]-	638.23309	261.4
[M+Na-2H]-	600.19391	227.7
[M]+	579.21869	225.7
[M]-	579.21979	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.22652

233.5

[M+Na]+

602.20846

237.6

[M-H]-

578.21196

231.1

[M+NH4]+

597.25306

239.0

[M+K]+

618.18240

233.4

[M+H-H2O]+

562.21650

225.6

[M+HCOO]-

624.21744

232.3

[M+CH3COO]-

638.23309

261.4

[M+Na-2H]-

600.19391

227.7

[M]+

579.21869

225.7

[M]-

579.21979

225.7

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

Tp-6076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe