CID 456133

Nsc136735

Structural Information

Molecular Formula
C20H21IN8O5
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O)I
InChI
InChI=1S/C20H21IN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m1/s1
InChIKey
NLNZJHFPUGKGTM-GFCCVEGCSA-N
Compound name
(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-iodobenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

580.06793 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.07521 222.0
[M+Na]+ 603.05715 218.8
[M-H]- 579.06065 216.4
[M+NH4]+ 598.10175 218.7
[M+K]+ 619.03109 222.1
[M+H-H2O]+ 563.06519 207.5
[M+HCOO]- 625.06613 231.5
[M+CH3COO]- 639.08178 252.9
[M+Na-2H]- 601.04260 211.0
[M]+ 580.06738 218.7
[M]- 580.06848 218.7
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.