CID 507494

(4s)-4-(1,3-benzodioxole-5-carbonylamino)-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
C30H37ClN4O8S
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)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C30H37ClN4O8S/c1-17(2)13-22(30(41)35-23(15-44)28(39)32-12-11-18-5-3-4-6-20(18)31)34-29(40)21(8-10-26(36)37)33-27(38)19-7-9-24-25(14-19)43-16-42-24/h3-7,9,14,17,21-23,44H,8,10-13,15-16H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t21-,22-,23-/m0/s1
InChIKey
NZHVMFGPMDKOKT-VABKMULXSA-N
Compound name
(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2021 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.20938 255.4
[M+Na]+ 671.19132 250.4
[M-H]- 647.19482 260.4
[M+NH4]+ 666.23592 254.1
[M+K]+ 687.16526 251.7
[M+H-H2O]+ 631.19936 248.2
[M+HCOO]- 693.20030 258.5
[M+CH3COO]- 707.21595 274.4
[M+Na-2H]- 669.17677 248.9
[M]+ 648.20155 262.6
[M]- 648.20265 262.6
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.