CID 6478656

(4s)-5-[[(1s)-1-[[(1r)-2-[2-[4-[(e)-3-ethoxy-3-oxo-prop-1-enyl]phenyl]ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H48N4O9S
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C32H48N4O9S/c1-6-44-28(39)14-11-22-7-9-23(10-8-22)15-16-33-29(40)26(19-46)35-31(42)25(17-20(2)3)34-30(41)24(12-13-27(37)38)36-32(43)45-18-21(4)5/h7-11,14,20-21,24-26,46H,6,12-13,15-19H2,1-5H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,38)/b14-11+/t24-,25-,26-/m0/s1
InChIKey
LQXGPQMELFAPIH-BBEDJHMQSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3142 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.32148 252.7
[M+Na]+ 687.30342 266.3
[M-H]- 663.30692 263.9
[M+NH4]+ 682.34802 266.9
[M+K]+ 703.27736 262.1
[M+H-H2O]+ 647.31146 255.4
[M+HCOO]- 709.31240 237.7
[M+CH3COO]- 723.32805 279.7
[M+Na-2H]- 685.28887 242.8
[M]+ 664.31365 245.8
[M]- 664.31475 245.8
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.