CID 5278190

1-[[(4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(4-bromophenoxy)pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C30H41BrN4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=C(C=C3)Br)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C30H41BrN4O7/c1-17(2)24(33-27(38)25(32-18(3)36)19-7-5-4-6-8-19)28(39)35-16-22(42-21-11-9-20(31)10-12-21)15-23(35)26(37)34-30(13-14-30)29(40)41/h9-12,17,19,22-25H,4-8,13-16H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)/t22-,23?,24+,25+/m1/s1
InChIKey
BMDPUTMUOXZXIS-MOKPPXJMSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(4-bromophenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.2159 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.22318 227.4
[M+Na]+ 671.20512 226.0
[M-H]- 647.20862 236.3
[M+NH4]+ 666.24972 227.3
[M+K]+ 687.17906 217.3
[M+H-H2O]+ 631.21316 226.6
[M+HCOO]- 693.21410 234.6
[M+CH3COO]- 707.22975 264.5
[M+Na-2H]- 669.19057 219.9
[M]+ 648.21535 242.4
[M]- 648.21645 242.4
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.