CID 3008404

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

Structural Information

Molecular Formula
C37H48N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@H]2C=C)C(=O)O)OCC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C37H48N4O7/c1-5-27-19-37(27,36(46)47)40-33(43)30-18-28(48-21-26-16-11-15-24-12-9-10-17-29(24)26)20-41(30)35(45)31(22(2)3)39-34(44)32(38-23(4)42)25-13-7-6-8-14-25/h5,9-12,15-17,22,25,27-28,30-32H,1,6-8,13-14,18-21H2,2-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,28-,30+,31+,32+,37+/m1/s1
InChIKey
MYWITROZDDBGSV-CATKJHLPSA-N
Compound name
(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

660.3523 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.35958 238.7
[M+Na]+ 683.34152 233.8
[M-H]- 659.34502 245.8
[M+NH4]+ 678.38612 234.5
[M+K]+ 699.31546 232.0
[M+H-H2O]+ 643.34956 232.8
[M+HCOO]- 705.35050 245.1
[M+CH3COO]- 719.36615 278.2
[M+Na-2H]- 681.32697 229.7
[M]+ 660.35175 237.2
[M]- 660.35285 237.2
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.