PubChemLite - Rolitetracycline (C27H33N3O8)

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=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O

InChI

InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

InChIKey

IKQRPFTXKQQLJF-IAHYZSEUSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-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]+	528.23403	218.4
[M+Na]+	550.21597	222.6
[M-H]-	526.21947	220.3
[M+NH4]+	545.26057	228.1
[M+K]+	566.18991	220.1
[M+H-H2O]+	510.22401	212.3
[M+HCOO]-	572.22495	223.0
[M+CH3COO]-	586.24060	251.3
[M+Na-2H]-	548.20142	216.7
[M]+	527.22620	216.2
[M]-	527.22730	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.23403

218.4

[M+Na]+

550.21597

222.6

[M-H]-

526.21947

220.3

[M+NH4]+

545.26057

228.1

[M+K]+

566.18991

220.1

[M+H-H2O]+

510.22401

212.3

[M+HCOO]-

572.22495

223.0

[M+CH3COO]-

586.24060

251.3

[M+Na-2H]-

548.20142

216.7

[M]+

527.22620

216.2

[M]-

527.22730

216.2

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

Rolitetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe