CID 5278191

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

Structural Information

Molecular Formula
C30H41IN4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=C(C=C3)I)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C30H41IN4O7/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
DRUXQUTUEOIQPC-MOKPPXJMSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(4-iodophenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.202 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.20928 237.1
[M+Na]+ 719.19122 227.0
[M-H]- 695.19472 237.6
[M+NH4]+ 714.23582 231.4
[M+K]+ 735.16516 231.6
[M+H-H2O]+ 679.19926 227.9
[M+HCOO]- 741.20020 241.6
[M+CH3COO]- 755.21585 266.4
[M+Na-2H]- 717.17667 217.4
[M]+ 696.20145 232.4
[M]- 696.20255 232.4
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.