CID 5483086

Chembl1790298

Structural Information

Molecular Formula
C27H42N6O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](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/C27H42N6O12S/c1-5-12(2)21(32-23(40)16(10-20(37)38)30-22(39)15(9-19(35)36)29-14(4)34)25(42)28-13(3)26(43)33-8-6-7-18(33)24(41)31-17(11-46)27(44)45/h12-13,15-18,21,46H,5-11H2,1-4H3,(H,28,42)(H,29,34)(H,30,39)(H,31,41)(H,32,40)(H,35,36)(H,37,38)(H,44,45)/t12-,13-,15-,16-,17-,18-,21-/m0/s1
InChIKey
UZYKECRRJLJGAH-VGZAPRDSSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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

674.2581 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.26538 239.4
[M+Na]+ 697.24732 237.1
[M-H]- 673.25082 243.6
[M+NH4]+ 692.29192 241.7
[M+K]+ 713.22126 234.3
[M+H-H2O]+ 657.25536 219.9
[M+HCOO]- 719.25630 242.9
[M+CH3COO]- 733.27195 280.7
[M+Na-2H]- 695.23277 270.0
[M]+ 674.25755 274.3
[M]- 674.25865 274.3
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

No patent data available for this compound.