CID 155802134

Methyl 2-[1-[(2s)-2-[[(2s)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C32H38N4O4S
SMILES
CC(C)(C=C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCCC3C4=NC(=CS4)C(=O)OC
InChI
InChI=1S/C32H38N4O4S/c1-5-32(2,3)35-24(19-22-13-8-6-9-14-22)28(37)33-25(20-23-15-10-7-11-16-23)30(38)36-18-12-17-27(36)29-34-26(21-41-29)31(39)40-4/h5-11,13-16,21,24-25,27,35H,1,12,17-20H2,2-4H3,(H,33,37)/t24-,25-,27?/m0/s1
InChIKey
JQFBTQXBHCKSHR-MVAOMIMOSA-N
Compound name
methyl 2-[1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.26135 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.26863 239.1
[M+Na]+ 597.25057 237.2
[M-H]- 573.25407 248.2
[M+NH4]+ 592.29517 242.1
[M+K]+ 613.22451 233.4
[M+H-H2O]+ 557.25861 229.4
[M+HCOO]- 619.25955 248.6
[M+CH3COO]- 633.27520 255.8
[M+Na-2H]- 595.23602 231.7
[M]+ 574.26080 240.3
[M]- 574.26190 240.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.