CID 131750857

Gazer

Structural Information

Molecular Formula
C43H67N5O28
SMILES
C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)/COC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)OC6C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI
InChI=1S/C43H67N5O28/c1-13(2-3-44-36-20-37(46-11-45-36)48(12-47-20)38-27(61)24(58)15(4-49)68-38)9-66-40-31(65)34(33(19(8-53)71-40)74-39-28(62)21(55)14(54)10-67-39)75-42-30(64)32(18(7-52)72-42)73-43-35(26(60)23(57)17(6-51)70-43)76-41-29(63)25(59)22(56)16(5-50)69-41/h2,11-12,14-19,21-35,38-43,49-65H,3-10H2,1H3,(H,44,45,46)/b13-2+
InChIKey
WLKVBNIHWHTLAI-XNJYKOPJSA-N
Compound name
2-[2-[5-[2-[(E)-4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

149
Patents

1101.3972 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.4045 312.0
[M+Na]+ 1124.3864 314.9
[M+NH4]+ 1119.4310 314.3
[M+K]+ 1140.3604 317.9
[M-H]- 1100.3899 309.6
[M+Na-2H]- 1122.3719 326.2
[M]+ 1101.3967 313.4
[M]- 1101.3977 313.4
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