PubChemLite - Ta-077 (C19H34ClN3O12)

Structural Information

Molecular Formula

SMILES

CCC(C)N([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C(=O)N(CCCl)N=O

InChI

InChI=1S/C19H34ClN3O12/c1-3-8(2)23(19(31)22(21-32)5-4-20)17-14(29)13(28)16(10(7-25)33-17)35-18-15(30)12(27)11(26)9(6-24)34-18/h8-18,24-30H,3-7H2,1-2H3/t8?,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-/m1/s1

InChIKey

PJWCGDFLDQIALE-GBIBZUPHSA-N

Compound name

1-butan-2-yl-3-(2-chloroethyl)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-nitrosourea

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]+	532.19038	216.4
[M+Na]+	554.17232	216.7
[M+NH4]+	549.21692	214.6
[M+K]+	570.14626	205.7
[M-H]-	530.17582	215.3
[M+Na-2H]-	552.15777	222.8
[M]+	531.18255	215.1
[M]-	531.18365	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.19038

216.4

[M+Na]+

554.17232

216.7

[M+NH4]+

549.21692

214.6

[M+K]+

570.14626

205.7

[M-H]-

530.17582

215.3

[M+Na-2H]-

552.15777

222.8

[M]+

531.18255

215.1

[M]-

531.18365

215.1

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

Ta-077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe