CID 503176

Schembl7387766

Structural Information

Molecular Formula
C40H54N4O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)C3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H54N4O5/c1-6-28(2)36(42-39(48)49-27-30-18-12-8-13-19-30)38(47)41-33(24-29-16-10-7-11-17-29)35(45)26-44-23-22-32(31-20-14-9-15-21-31)25-34(44)37(46)43-40(3,4)5/h7-21,28,32-36,45H,6,22-27H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t28-,32+,33-,34-,35+,36-/m0/s1
InChIKey
KXKYGDYNJMJQID-KNRADBCNSA-N
Compound name
benzyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

670.4094 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.41668 259.0
[M+Na]+ 693.39862 250.2
[M-H]- 669.40212 264.6
[M+NH4]+ 688.44322 253.2
[M+K]+ 709.37256 248.6
[M+H-H2O]+ 653.40666 246.3
[M+HCOO]- 715.40760 265.9
[M+CH3COO]- 729.42325 280.3
[M+Na-2H]- 691.38407 251.8
[M]+ 670.40885 254.6
[M]- 670.40995 254.6
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