CID 135428923

Folcepri

Structural Information

Molecular Formula
C29H35N11O11S
SMILES
C1=CC(=CC=C1C(=O)N[C@H](CCC(=O)NC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C29H35N11O11S/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22/h1-4,9,15-18,32,52H,5-8,10-11,30H2,(H,33,41)(H,36,44)(H,37,45)(H,38,46)(H,42,43)(H,48,49)(H,50,51)(H3,31,34,39,40,47)/t15-,16+,17-,18-/m0/s1
InChIKey
RKGPQAGUQDVJHG-MHORFTMASA-N
Compound name
(2R)-5-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

43
Patents

745.2238 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.23108 258.5
[M+Na]+ 768.21302 257.5
[M-H]- 744.21652 255.7
[M+NH4]+ 763.25762 259.1
[M+K]+ 784.18696 250.9
[M+H-H2O]+ 728.22106 236.7
[M+HCOO]- 790.22200 259.8
[M+CH3COO]- 804.23765 262.8
[M+Na-2H]- 766.19847 283.7
[M]+ 745.22325 294.0
[M]- 745.22435 294.0
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