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

126
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 296.5
[M+Na]+ 1124.3864 296.8
[M-H]- 1100.3899 292.9
[M+NH4]+ 1119.4310 297.0
[M+K]+ 1140.3604 305.3
[M+H-H2O]+ 1084.3945 297.3
[M+HCOO]- 1146.3954 297.0
[M+CH3COO]- 1160.4111 299.1
[M+Na-2H]- 1122.3719 311.3
[M]+ 1101.3967 296.4
[M]- 1101.3977 296.4
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.