CID 507419

(4s)-4-(benzyloxycarbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H39ClN4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H39ClN4O7S/c1-19(2)16-24(29(40)34-25(18-43)27(38)32-15-14-21-10-6-7-11-22(21)31)33-28(39)23(12-13-26(36)37)35-30(41)42-17-20-8-4-3-5-9-20/h3-11,19,23-25,43H,12-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
SHNBHUWBGMCRAS-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2228 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.23008 247.2
[M+Na]+ 657.21202 241.5
[M-H]- 633.21552 249.5
[M+NH4]+ 652.25662 246.2
[M+K]+ 673.18596 239.9
[M+H-H2O]+ 617.22006 238.2
[M+HCOO]- 679.22100 252.8
[M+CH3COO]- 693.23665 270.6
[M+Na-2H]- 655.19747 239.3
[M]+ 634.22225 252.9
[M]- 634.22335 252.9
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.