CID 492337

Chembl1790289

Structural Information

Molecular Formula
C30H50N6O10S
SMILES
CC[C@H](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](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H50N6O10S/c1-8-16(6)24(35-27(42)22(14(2)3)33-25(40)18(12-21(38)39)31-17(7)37)28(43)34-23(15(4)5)29(44)36-11-9-10-20(36)26(41)32-19(13-47)30(45)46/h14-16,18-20,22-24,47H,8-13H2,1-7H3,(H,31,37)(H,32,41)(H,33,40)(H,34,43)(H,35,42)(H,38,39)(H,45,46)/t16-,18-,19-,20-,22-,23-,24-/m0/s1
InChIKey
QCOVSQLAPAEAOJ-IVOIAEMASA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.33093 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33821 247.2
[M+Na]+ 709.32015 246.2
[M-H]- 685.32365 252.6
[M+NH4]+ 704.36475 250.4
[M+K]+ 725.29409 241.8
[M+H-H2O]+ 669.32819 227.7
[M+HCOO]- 731.32913 251.3
[M+CH3COO]- 745.34478 286.7
[M+Na-2H]- 707.30560 279.4
[M]+ 686.33038 287.5
[M]- 686.33148 287.5
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.