CID 507583

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

Structural Information

Molecular Formula
C31H39ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)NC1(CC2=CC=CC=C2C1)C(=O)N[C@@H](CS)C(=O)NCCC3=CC=CC=C3Cl
InChI
InChI=1S/C31H39ClN4O7S/c1-19(2)17-43-30(42)35-24(11-12-26(37)38)28(40)36-31(15-21-8-3-4-9-22(21)16-31)29(41)34-25(18-44)27(39)33-14-13-20-7-5-6-10-23(20)32/h3-10,19,24-25,44H,11-18H2,1-2H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,38)/t24-,25-/m0/s1
InChIKey
OCYDWKIMGDWDFU-DQEYMECFSA-N
Compound name
(4S)-5-[[2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2228 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.23008 247.8
[M+Na]+ 669.21202 243.6
[M-H]- 645.21552 251.0
[M+NH4]+ 664.25662 251.2
[M+K]+ 685.18596 242.3
[M+H-H2O]+ 629.22006 241.8
[M+HCOO]- 691.22100 252.9
[M+CH3COO]- 705.23665 271.4
[M+Na-2H]- 667.19747 242.9
[M]+ 646.22225 253.9
[M]- 646.22335 253.9
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.