CID 461986

Schembl6443259

Structural Information

Molecular Formula
C35H55N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)OCC=C)O)NC(=O)OCC=C
InChI
InChI=1S/C35H55N5O7/c1-7-19-46-34(44)37-30(24(3)4)32(42)36-28(21-26-15-11-9-12-16-26)29(41)23-40(22-27-17-13-10-14-18-27)39-33(43)31(25(5)6)38-35(45)47-20-8-2/h7-9,11-12,15-16,24-25,27-31,41H,1-2,10,13-14,17-23H2,3-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t28-,29-,30-,31-/m0/s1
InChIKey
WLOJXXSMFDAUPR-ORYMTKCHSA-N
Compound name
prop-2-enyl N-[(2S)-1-[2-(cyclohexylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

657.41016 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.41744 245.0
[M+Na]+ 680.39938 264.6
[M-H]- 656.40288 260.2
[M+NH4]+ 675.44398 259.7
[M+K]+ 696.37332 256.6
[M+H-H2O]+ 640.40742 249.7
[M+HCOO]- 702.40836 235.4
[M+CH3COO]- 716.42401 286.0
[M+Na-2H]- 678.38483 238.1
[M]+ 657.40961 235.1
[M]- 657.41071 235.1
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

patents stripe