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
3
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 252.8
[M+Na]+ 753.20217 252.3
[M-H]- 729.20567 249.9
[M+NH4]+ 748.24677 253.5
[M+K]+ 769.17611 244.2
[M+H-H2O]+ 713.21021 230.9
[M+HCOO]- 775.21115 254.4
[M+CH3COO]- 789.22680 257.5
[M+Na-2H]- 751.18762 276.1
[M]+ 730.21240 288.3
[M]- 730.21350 288.3
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

patents stripe