CID 11018132

402944-15-4

Structural Information

Molecular Formula
C42H39N5O9
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)OC(=O)CCC(=O)O
InChI
InChI=1S/C42H39N5O9/c1-52-31-17-13-29(14-18-31)42(28-11-7-4-8-12-28,30-15-19-32(53-2)20-16-30)54-24-34-33(56-37(50)22-21-36(48)49)23-35(55-34)47-26-45-38-39(43-25-44-40(38)47)46-41(51)27-9-5-3-6-10-27/h3-20,25-26,33-35H,21-24H2,1-2H3,(H,48,49)(H,43,44,46,51)/t33-,34+,35+/m0/s1
InChIKey
WYSOXXMLUVYPGV-BMPTZRATSA-N
Compound name
4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

757.2748 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.28208 258.9
[M+Na]+ 780.26402 256.9
[M-H]- 756.26752 272.6
[M+NH4]+ 775.30862 248.7
[M+K]+ 796.23796 256.6
[M+H-H2O]+ 740.27206 244.7
[M+HCOO]- 802.27300 267.5
[M+CH3COO]- 816.28865 260.3
[M+Na-2H]- 778.24947 256.0
[M]+ 757.27425 264.1
[M]- 757.27535 264.1
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

patents stripe