CID 123651

Peedck

Structural Information

Molecular Formula
C23H36N6O11S
SMILES
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C23H36N6O11S/c24-8-2-1-3-13(23(39)40)27-22(38)15(10-41)29-21(37)14(9-18(33)34)28-20(36)12(5-7-17(31)32)26-19(35)11-4-6-16(30)25-11/h11-15,41H,1-10,24H2,(H,25,30)(H,26,35)(H,27,38)(H,28,36)(H,29,37)(H,31,32)(H,33,34)(H,39,40)/t11-,12-,13-,14-,15-/m0/s1
InChIKey
WMMKLGOAKIPZJN-YTFOTSKYSA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

165
Patents

604.21625 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.22353 228.1
[M+Na]+ 627.20547 226.7
[M-H]- 603.20897 228.7
[M+NH4]+ 622.25007 229.7
[M+K]+ 643.17941 226.4
[M+H-H2O]+ 587.21351 209.4
[M+HCOO]- 649.21445 231.2
[M+CH3COO]- 663.23010 264.8
[M+Na-2H]- 625.19092 255.3
[M]+ 604.21570 256.2
[M]- 604.21680 256.2
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