CID 54692984

Prolinomethyltetracycline

Structural Information

Molecular Formula
C28H33N3O10
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)NCN5CCC[C@H]5C(=O)O)N(C)C)O
InChI
InChI=1S/C28H33N3O10/c1-27(40)12-6-4-8-16(32)17(12)21(33)18-13(27)10-14-20(30(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)29-11-31-9-5-7-15(31)26(38)39/h4,6,8,13-15,20,32-33,36,40-41H,5,7,9-11H2,1-3H3,(H,29,37)(H,38,39)/t13-,14-,15+,20-,27-,28-/m1/s1
InChIKey
SPJRPARYTUBINA-CRRREAHRSA-N
Compound name
(2S)-1-[[[(4R,4aR,5aR,6S,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

571.2166 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.22388 226.7
[M+Na]+ 594.20582 231.2
[M-H]- 570.20932 223.8
[M+NH4]+ 589.25042 228.4
[M+K]+ 610.17976 225.8
[M+H-H2O]+ 554.21386 211.4
[M+HCOO]- 616.21480 230.4
[M+CH3COO]- 630.23045 259.9
[M+Na-2H]- 592.19127 245.9
[M]+ 571.21605 241.5
[M]- 571.21715 241.5
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