PubChemLite - Tetrapetalone d (C28H35NO10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C(=CC3(C(=O)[C@@](C(=O)N3C4=CC(=O)C=C([C@@]24O)[C@H]1O[C@H]5CC[C@H]([C@H](O5)C)O)(C)O)C(C)OC(=O)C)C

InChI

InChI=1S/C28H35NO10/c1-12-11-27(15(4)38-16(5)30)24(33)26(6,35)25(34)29(27)20-10-17(31)9-18-23(13(2)22(12)28(18,20)36)39-21-8-7-19(32)14(3)37-21/h9-11,13-15,19,21-23,32,35-36H,7-8H2,1-6H3/t13-,14-,15?,19-,21+,22-,23+,26-,27?,28+/m1/s1

InChIKey

UYFGBRLWACYIFF-NWHUMWNPSA-N

Compound name

1-[(4R,9S,10R,11S,16S)-4,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,5,14-trioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-trien-6-yl]ethyl acetate

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]+	546.23338	221.7
[M+Na]+	568.21532	227.5
[M-H]-	544.21882	227.0
[M+NH4]+	563.25992	234.2
[M+K]+	584.18926	228.7
[M+H-H2O]+	528.22336	218.8
[M+HCOO]-	590.22430	224.6
[M+CH3COO]-	604.23995	248.5
[M+Na-2H]-	566.20077	217.7
[M]+	545.22555	224.2
[M]-	545.22665	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.23338

221.7

[M+Na]+

568.21532

227.5

[M-H]-

544.21882

227.0

[M+NH4]+

563.25992

234.2

[M+K]+

584.18926

228.7

[M+H-H2O]+

528.22336

218.8

[M+HCOO]-

590.22430

224.6

[M+CH3COO]-

604.23995

248.5

[M+Na-2H]-

566.20077

217.7

[M]+

545.22555

224.2

[M]-

545.22665

224.2

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

Tetrapetalone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe