CID 3008405

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

Structural Information

Molecular Formula
C33H46N4O7
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=CC=C3)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C33H46N4O7/c1-5-24-17-33(24,32(42)43)36-29(39)26-16-25(44-19-22-12-8-6-9-13-22)18-37(26)31(41)27(20(2)3)35-30(40)28(34-21(4)38)23-14-10-7-11-15-23/h5-6,8-9,12-13,20,23-28H,1,7,10-11,14-19H2,2-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)/t24-,25-,26+,27+,28+,33+/m1/s1
InChIKey
PBVKFOOBYZQCOG-HJHVSNGGSA-N
Compound name
(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3367 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.34398 229.3
[M+Na]+ 633.32592 224.7
[M-H]- 609.32942 236.3
[M+NH4]+ 628.37052 226.4
[M+K]+ 649.29986 223.2
[M+H-H2O]+ 593.33396 223.6
[M+HCOO]- 655.33490 237.8
[M+CH3COO]- 669.35055 268.0
[M+Na-2H]- 631.31137 219.6
[M]+ 610.33615 227.5
[M]- 610.33725 227.5
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.