CID 122706449

11-hydroxytigecycline

Structural Information

Molecular Formula
C29H39N5O9
SMILES
CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)[C@]3(C(=O)C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
InChI
InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/t12-,14-,20-,28-,29+/m0/s1
InChIKey
DOGQITILNDNRKT-GAABGNNBSA-N
Compound name
(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11a,12a-tetrahydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.2748 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28208 232.5
[M+Na]+ 624.26402 236.5
[M-H]- 600.26752 231.3
[M+NH4]+ 619.30862 235.0
[M+K]+ 640.23796 229.4
[M+H-H2O]+ 584.27206 218.1
[M+HCOO]- 646.27300 236.9
[M+CH3COO]- 660.28865 282.7
[M+Na-2H]- 622.24947 264.5
[M]+ 601.27425 255.4
[M]- 601.27535 255.4
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.