CID 5496466

Pwseamm

Structural Information

Molecular Formula
C37H54N8O11S2
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3
InChI
InChI=1S/C37H54N8O11S2/c1-20(31(49)41-26(12-15-57-2)34(52)43-27(37(55)56)13-16-58-3)40-33(51)25(10-11-30(47)48)42-36(54)29(19-46)45-35(53)28(44-32(50)24-9-6-14-38-24)17-21-18-39-23-8-5-4-7-22(21)23/h4-5,7-8,18,20,24-29,38-39,46H,6,9-17,19H2,1-3H3,(H,40,51)(H,41,49)(H,42,54)(H,43,52)(H,44,50)(H,45,53)(H,47,48)(H,55,56)/t20-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
VOKKKFFTEVENBA-ADEANZHRSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.3353 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.34258 275.1
[M+Na]+ 873.32452 276.4
[M-H]- 849.32802 279.4
[M+NH4]+ 868.36912 278.8
[M+K]+ 889.29846 276.3
[M+H-H2O]+ 833.33256 254.2
[M+HCOO]- 895.33350 278.8
[M+CH3COO]- 909.34915 281.2
[M+Na-2H]- 871.30997 300.5
[M]+ 850.33475 318.7
[M]- 850.33585 318.7
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

No patent data available for this compound.