CID 3004242

Nsc640215

Structural Information

Molecular Formula
C30H29N3O11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=CC(=C(C2=O)C#N)C3=CC=CO3)C4=CC=C(C=C4)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H29N3O11/c1-15(34)40-14-25-26(41-16(2)35)27(42-17(3)36)28(43-18(4)37)30(44-25)33-23(19-7-9-20(32)10-8-19)12-21(22(13-31)29(33)38)24-6-5-11-39-24/h5-12,25-28,30H,14,32H2,1-4H3/t25-,26-,27+,28-,30-/m1/s1
InChIKey
NWISAVDUENVINN-OVFYEYCDSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-aminophenyl)-3-cyano-4-(furan-2-yl)-2-oxopyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.18024 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.18752 240.5
[M+Na]+ 630.16946 246.1
[M-H]- 606.17296 249.5
[M+NH4]+ 625.21406 238.4
[M+K]+ 646.14340 246.4
[M+H-H2O]+ 590.17750 223.3
[M+HCOO]- 652.17844 250.6
[M+CH3COO]- 666.19409 269.1
[M+Na-2H]- 628.15491 231.8
[M]+ 607.17969 242.3
[M]- 607.18079 242.3
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.