CID 492329

Chembl1790286

Structural Information

Molecular Formula
C27H44N6O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=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/C27H44N6O12S/c1-7-12(4)21(33-24(41)16(9-19(37)38)30-23(40)15(8-18(35)36)29-14(6)34)26(43)32-20(11(2)3)25(42)28-13(5)22(39)31-17(10-46)27(44)45/h11-13,15-17,20-21,46H,7-10H2,1-6H3,(H,28,42)(H,29,34)(H,30,40)(H,31,39)(H,32,43)(H,33,41)(H,35,36)(H,37,38)(H,44,45)/t12-,13-,15-,16-,17-,20-,21-/m0/s1
InChIKey
YUHIFVMSEYTRAA-SRXSEYSHSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-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

676.2738 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.28108 242.8
[M+Na]+ 699.26302 239.8
[M-H]- 675.26652 248.8
[M+NH4]+ 694.30762 245.6
[M+K]+ 715.23696 234.7
[M+H-H2O]+ 659.27106 224.1
[M+HCOO]- 721.27200 246.7
[M+CH3COO]- 735.28765 285.9
[M+Na-2H]- 697.24847 281.4
[M]+ 676.27325 282.4
[M]- 676.27435 282.4
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.