CID 54688683

Guamecycline

Structural Information

Molecular Formula
C29H38N8O8
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)NCN5CCN(CC5)C(=N)N=C(N)N)N(C)C)O
InChI
InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38-39,42,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28+,29-/m0/s1
InChIKey
FAMUIRDLAWWMCQ-AQFAATAFSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3079
Patents

626.28125 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.28853 233.8
[M+Na]+ 649.27047 235.7
[M-H]- 625.27397 228.1
[M+NH4]+ 644.31507 234.6
[M+K]+ 665.24441 230.9
[M+H-H2O]+ 609.27851 217.1
[M+HCOO]- 671.27945 236.2
[M+CH3COO]- 685.29510 240.1
[M+Na-2H]- 647.25592 262.2
[M]+ 626.28070 256.1
[M]- 626.28180 256.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe