CID 129012216

Piperazinomethyltetracycline hcl

Structural Information

Molecular Formula
C27H34N4O8
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)NCN5CCNCC5)N(C)C)O
InChI
InChI=1S/C27H34N4O8/c1-26(38)13-5-4-6-16(32)17(13)21(33)18-14(26)11-15-20(30(2)3)22(34)19(24(36)27(15,39)23(18)35)25(37)29-12-31-9-7-28-8-10-31/h4-6,14-15,20,28,32-33,36,38-39H,7-12H2,1-3H3,(H,29,37)/t14-,15-,20-,26+,27-/m0/s1
InChIKey
YVDHGXAJJNPFML-IAHYZSEUSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(piperazin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2377 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.24498 224.5
[M+Na]+ 565.22692 227.5
[M-H]- 541.23042 223.1
[M+NH4]+ 560.27152 229.5
[M+K]+ 581.20086 225.1
[M+H-H2O]+ 525.23496 216.2
[M+HCOO]- 587.23590 224.0
[M+CH3COO]- 601.25155 253.7
[M+Na-2H]- 563.21237 223.9
[M]+ 542.23715 219.2
[M]- 542.23825 219.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.