CID 5483085

Chembl298641

Structural Information

Molecular Formula
C26H40N6O12S
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C26H40N6O12S/c1-11(2)20(25(42)32-7-5-6-17(32)24(41)30-16(10-45)26(43)44)31-21(38)12(3)27-22(39)15(9-19(36)37)29-23(40)14(8-18(34)35)28-13(4)33/h11-12,14-17,20,45H,5-10H2,1-4H3,(H,27,39)(H,28,33)(H,29,40)(H,30,41)(H,31,38)(H,34,35)(H,36,37)(H,43,44)/t12-,14-,15-,16-,17-,20-/m0/s1
InChIKey
AKXZGWWQSKVCOP-FSXJVZOISA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.2425 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.24978 236.6
[M+Na]+ 683.23172 234.3
[M-H]- 659.23522 240.8
[M+NH4]+ 678.27632 238.9
[M+K]+ 699.20566 231.6
[M+H-H2O]+ 643.23976 217.2
[M+HCOO]- 705.24070 240.1
[M+CH3COO]- 719.25635 278.2
[M+Na-2H]- 681.21717 267.1
[M]+ 660.24195 271.5
[M]- 660.24305 271.5
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.