CID 135403648

Leucovorin

Structural Information

Molecular Formula
C20H23N7O7
SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
InChIKey
VVIAGPKUTFNRDU-ABLWVSNPSA-N
Compound name
(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

11905
References

135013
Patents

473.1659 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17318 203.7
[M+Na]+ 496.15512 205.6
[M-H]- 472.15862 200.5
[M+NH4]+ 491.19972 202.4
[M+K]+ 512.12906 201.7
[M+H-H2O]+ 456.16316 193.5
[M+HCOO]- 518.16410 212.3
[M+CH3COO]- 532.17975 239.2
[M+Na-2H]- 494.14057 203.4
[M]+ 473.16535 198.8
[M]- 473.16645 198.8
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