PubChemLite - Hiv-1 integrase inhibitor 7 (C30H26O16)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C(=O)O)OC(=O)C

InChI

InChI=1S/C30H26O16/c1-15(31)41-21-9-5-19(13-23(21)43-17(3)33)7-11-25(35)45-27(29(37)38)28(30(39)40)46-26(36)12-8-20-6-10-22(42-16(2)32)24(14-20)44-18(4)34/h5-14,27-28H,1-4H3,(H,37,38)(H,39,40)/b11-7+,12-8+/t27-,28-/m1/s1

InChIKey

RMUUAKSNUFVKKT-PMTCXZIRSA-N

Compound name

(2R,3R)-2,3-bis[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxy]butanedioic acid

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]+	643.12938	234.6
[M+Na]+	665.11132	245.3
[M-H]-	641.11482	248.8
[M+NH4]+	660.15592	256.8
[M+K]+	681.08526	237.7
[M+H-H2O]+	625.11936	242.1
[M+HCOO]-	687.12030	238.1
[M+CH3COO]-	701.13595	261.3
[M+Na-2H]-	663.09677	227.1
[M]+	642.12155	237.8
[M]-	642.12265	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.12938

234.6

[M+Na]+

665.11132

245.3

[M-H]-

641.11482

248.8

[M+NH4]+

660.15592

256.8

[M+K]+

681.08526

237.7

[M+H-H2O]+

625.11936

242.1

[M+HCOO]-

687.12030

238.1

[M+CH3COO]-

701.13595

261.3

[M+Na-2H]-

663.09677

227.1

[M]+

642.12155

237.8

[M]-

642.12265

237.8

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

Hiv-1 integrase inhibitor 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe