PubChemLite - Bromotetracycline (C22H23BrN2O8)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Br)O)O)O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H23BrN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21+,22-/m0/s1

InChIKey

LJVDOBHBFMLPMI-CJFIEQAXSA-N

Compound name

(4S,4aS,5aS,6R,12aR)-7-bromo-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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]+	523.07108	203.9
[M+Na]+	545.05302	212.7
[M-H]-	521.05652	206.3
[M+NH4]+	540.09762	216.9
[M+K]+	561.02696	203.5
[M+H-H2O]+	505.06106	203.3
[M+HCOO]-	567.06200	208.9
[M+CH3COO]-	581.07765	245.0
[M+Na-2H]-	543.03847	204.7
[M]+	522.06325	221.0
[M]-	522.06435	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07108

203.9

[M+Na]+

545.05302

212.7

[M-H]-

521.05652

206.3

[M+NH4]+

540.09762

216.9

[M+K]+

561.02696

203.5

[M+H-H2O]+

505.06106

203.3

[M+HCOO]-

567.06200

208.9

[M+CH3COO]-

581.07765

245.0

[M+Na-2H]-

543.03847

204.7

[M]+

522.06325

221.0

[M]-

522.06435

221.0

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

Bromotetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe