CID 3008403

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

Structural Information

Molecular Formula
C39H54N4O7
SMILES
CCC1(C[C@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OCC4=CC=CC5=CC=CC=C54)CC
InChI
InChI=1S/C39H54N4O7/c1-6-38(7-2)23-39(38,37(48)49)42-34(45)31-20-29(50-22-28-18-13-17-26-14-11-12-19-30(26)28)21-43(31)36(47)32(24(3)4)41-35(46)33(40-25(5)44)27-15-9-8-10-16-27/h11-14,17-19,24,27,29,31-33H,6-10,15-16,20-23H2,1-5H3,(H,40,44)(H,41,46)(H,42,45)(H,48,49)/t29-,31+,32+,33+,39-/m1/s1
InChIKey
SIBDCBHKINYLMB-UIDODTJZSA-N
Compound name
(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2,2-diethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.39923 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40651 246.1
[M+Na]+ 713.38845 241.0
[M-H]- 689.39195 252.8
[M+NH4]+ 708.43305 242.8
[M+K]+ 729.36239 240.9
[M+H-H2O]+ 673.39649 241.3
[M+HCOO]- 735.39743 251.3
[M+CH3COO]- 749.41308 283.1
[M+Na-2H]- 711.37390 237.8
[M]+ 690.39868 246.5
[M]- 690.39978 246.5
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.