CID 20056441

Thuringiensin

Structural Information

Molecular Formula
C22H32N5O19P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@H]([C@@H]([C@@H]([C@@H](C(=O)O)O)OP(=O)(O)O)O)C(=O)O)CO)O)O)N
InChI
InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)/t5-,6-,8-,9-,10-,11-,12-,13+,14-,15+,16-,19-,22-/m1/s1
InChIKey
OTLLEIBWKHEHGU-TUNUFRSWSA-N
Compound name
(2R,3S,4S,5S)-2-[(2R,3R,4R,5S,6R)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

31407
Patents

701.1429 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.15018 236.6
[M+Na]+ 724.13212 235.0
[M-H]- 700.13562 232.7
[M+NH4]+ 719.17672 235.7
[M+K]+ 740.10606 236.5
[M+H-H2O]+ 684.14016 222.6
[M+HCOO]- 746.14110 237.2
[M+CH3COO]- 760.15675 241.1
[M+Na-2H]- 722.11757 242.1
[M]+ 701.14235 239.4
[M]- 701.14345 239.4
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