CID 507576

(4s)-5-[[(1s)-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(cyclopropylmethyl)-2-oxo-ethyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C27H39ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C27H39ClN4O7S/c1-16(2)14-39-27(38)32-20(9-10-23(33)34)25(36)30-21(13-17-7-8-17)26(37)31-22(15-40)24(35)29-12-11-18-5-3-4-6-19(18)28/h3-6,16-17,20-22,40H,7-15H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
LGIZQHXHFWKUSN-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2228 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23008 220.3
[M+Na]+ 621.21202 216.9
[M-H]- 597.21552 223.3
[M+NH4]+ 616.25662 242.5
[M+K]+ 637.18596 213.0
[M+H-H2O]+ 581.22006 213.8
[M+HCOO]- 643.22100 226.9
[M+CH3COO]- 657.23665 264.1
[M+Na-2H]- 619.19747 213.2
[M]+ 598.22225 228.9
[M]- 598.22335 228.9
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.