CID 476138

Schembl11054040

Structural Information

Molecular Formula
C30H34N8O8
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)N[C@H]3[C@H]([C@@H](O[C@@H]3C(=O)O)N4C=NC5=C(N=CN=C54)N)O)N
InChI
InChI=1S/C30H34N8O8/c1-44-17-7-3-15(4-8-17)11-19(31)27(40)36-20(12-16-5-9-18(45-2)10-6-16)28(41)37-21-23(39)29(46-24(21)30(42)43)38-14-35-22-25(32)33-13-34-26(22)38/h3-10,13-14,19-21,23-24,29,39H,11-12,31H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H2,32,33,34)/t19-,20-,21-,23+,24-,29+/m0/s1
InChIKey
JBHUFICYOIRLPS-NCOBRROGSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

634.24994 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.25722 240.7
[M+Na]+ 657.23916 245.4
[M-H]- 633.24266 237.2
[M+NH4]+ 652.28376 242.8
[M+K]+ 673.21310 243.1
[M+H-H2O]+ 617.24720 221.6
[M+HCOO]- 679.24814 244.0
[M+CH3COO]- 693.26379 247.6
[M+Na-2H]- 655.22461 253.0
[M]+ 634.24939 269.1
[M]- 634.25049 269.1
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