CID 6478212

Chembl96380

Structural Information

Molecular Formula
C42H52N6O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)N2CCC3=C2C=C(C=C3)S(=O)(=O)N4CCCC4)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H52N6O8S/c1-29(2)25-35(46-42(53)56-28-31-13-7-4-8-14-31)41(52)45-36(26-30-11-5-3-6-12-30)40(51)44-33(16-19-38(43)49)17-20-39(50)48-24-21-32-15-18-34(27-37(32)48)57(54,55)47-22-9-10-23-47/h3-8,11-15,17-18,20,27,29,33,35-36H,9-10,16,19,21-26,28H2,1-2H3,(H2,43,49)(H,44,51)(H,45,52)(H,46,53)/b20-17+/t33-,35-,36-/m0/s1
InChIKey
INFUVESLKDFMDB-JSMLVZMDSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.35675 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.36403 263.6
[M+Na]+ 823.34597 269.6
[M-H]- 799.34947 267.2
[M+NH4]+ 818.39057 268.0
[M+K]+ 839.31991 264.6
[M+H-H2O]+ 783.35401 240.9
[M+HCOO]- 845.35495 268.7
[M+CH3COO]- 859.37060 298.9
[M+Na-2H]- 821.33142 283.0
[M]+ 800.35620 303.9
[M]- 800.35730 303.9
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.