CID 57134655

Yellowed rice toxin

Structural Information

Molecular Formula
C24H31Cl2N5O7
SMILES
CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO
InChI
InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)/t13-,14+,15-,16+,17+,19-,20+/m1/s1
InChIKey
PMBVHCCVEPYDSN-BADCMNFISA-N
Compound name
(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

106
Patents

571.16003 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.16731 231.3
[M+Na]+ 594.14925 236.2
[M-H]- 570.15275 224.4
[M+NH4]+ 589.19385 226.5
[M+K]+ 610.12319 228.3
[M+H-H2O]+ 554.15729 227.1
[M+HCOO]- 616.15823 219.9
[M+CH3COO]- 630.17388 234.9
[M+Na-2H]- 592.13470 219.0
[M]+ 571.15948 221.3
[M]- 571.16058 221.3
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