CID 507703

3-[[2-[[(1s)-1-[[(1r)-2-[2-(4-carboxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]indolin-2-yl]methyl]benzoic acid

Structural Information

Molecular Formula
C35H40N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)C(=O)O)NC(=O)C2(CC3=CC=CC=C3N2)CC4=CC(=CC=C4)C(=O)O
InChI
InChI=1S/C35H40N4O7S/c1-21(2)16-28(31(41)37-29(20-47)30(40)36-15-14-22-10-12-24(13-11-22)32(42)43)38-34(46)35(19-26-7-3-4-9-27(26)39-35)18-23-6-5-8-25(17-23)33(44)45/h3-13,17,21,28-29,39,47H,14-16,18-20H2,1-2H3,(H,36,40)(H,37,41)(H,38,46)(H,42,43)(H,44,45)/t28-,29-,35?/m0/s1
InChIKey
ZWCPNGRPFUFPJJ-WPUZBLJWSA-N
Compound name
3-[[2-[[(2S)-1-[[(2R)-1-[2-(4-carboxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.2618 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.26908 250.1
[M+Na]+ 683.25102 244.8
[M-H]- 659.25452 252.5
[M+NH4]+ 678.29562 249.0
[M+K]+ 699.22496 243.3
[M+H-H2O]+ 643.25906 242.1
[M+HCOO]- 705.26000 254.1
[M+CH3COO]- 719.27565 272.2
[M+Na-2H]- 681.23647 244.6
[M]+ 660.26125 250.8
[M]- 660.26235 250.8
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.