CID 135565889

Chembl4297280

Structural Information

Molecular Formula
C29H34N10O11S
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
InChI
InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1
InChIKey
YZSIZVRFVQKMJU-RDGPPVDQSA-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]-5-oxo-2-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

90
Patents

730.21295 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.22023 249.2
[M+Na]+ 753.20217 257.5
[M+NH4]+ 748.24677 256.4
[M+K]+ 769.17611 250.5
[M-H]- 729.20567 250.3
[M+Na-2H]- 751.18762 273.5
[M]+ 730.21240 254.7
[M]- 730.21350 254.7
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

patents stripe