CID 16076979

Schembl8350140

Structural Information

Molecular Formula
C32H41N3O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@@H]2C=C)C(=O)O)OC3=CC=CC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H41N3O7/c1-8-20-17-32(20,28(38)39)34-26(36)23-16-21(41-24-15-11-13-19-12-9-10-14-22(19)24)18-35(23)27(37)25(30(2,3)4)33-29(40)42-31(5,6)7/h8-15,20-21,23,25H,1,16-18H2,2-7H3,(H,33,40)(H,34,36)(H,38,39)/t20-,21+,23-,25+,32-/m0/s1
InChIKey
XPZMFQBWRWJYKO-IIUTURMNSA-N
Compound name
(1S,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

579.29443 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.30171 228.6
[M+Na]+ 602.28365 229.7
[M-H]- 578.28715 235.2
[M+NH4]+ 597.32825 229.4
[M+K]+ 618.25759 227.5
[M+H-H2O]+ 562.29169 224.1
[M+HCOO]- 624.29263 237.9
[M+CH3COO]- 638.30828 259.2
[M+Na-2H]- 600.26910 226.5
[M]+ 579.29388 233.7
[M]- 579.29498 233.7
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

patents stripe