PubChemLite - Alanylbactobolin (C17H25Cl2N3O7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)C[C@@H](C(=O)N)N[C@H]1C2[C@@H]([C@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N

InChI

InChI=1S/C17H25Cl2N3O7/c1-5(20)7(23)3-6(14(21)27)22-13-11-10(8(24)4-9(25)12(11)26)15(28)29-17(13,2)16(18)19/h5-6,9,11-13,16,22,24-26H,3-4,20H2,1-2H3,(H2,21,27)/t5-,6-,9-,11?,12+,13-,17-/m0/s1

InChIKey

MVQRHIQTRCXASG-QTHYPXODSA-N

Compound name

(2S,5S)-5-amino-2-[[(3S,4S,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxohexanamide

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]+	454.11424	195.6
[M+Na]+	476.09618	199.1
[M+NH4]+	471.14078	198.6
[M+K]+	492.07012	198.0
[M-H]-	452.09968	193.8
[M+Na-2H]-	474.08163	192.1
[M]+	453.10641	195.3
[M]-	453.10751	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.11424

195.6

[M+Na]+

476.09618

199.1

[M+NH4]+

471.14078

198.6

[M+K]+

492.07012

198.0

[M-H]-

452.09968

193.8

[M+Na-2H]-

474.08163

192.1

[M]+

453.10641

195.3

[M]-

453.10751

195.3

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

Alanylbactobolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe