CID 459406

185567-09-3

Structural Information

Molecular Formula
C41H56N6O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)N(C)C(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)CN(C)C
InChI
InChI=1S/C41H56N6O6S/c1-26(2)35(46(8)39(52)32(42-34(48)23-45(6)7)22-29-19-14-18-28-17-12-13-20-30(28)29)38(51)43-31(21-27-15-10-9-11-16-27)36(49)40(53)47-25-54-24-33(47)37(50)44-41(3,4)5/h9-20,26,31-33,35-36,49H,21-25H2,1-8H3,(H,42,48)(H,43,51)(H,44,50)/t31-,32-,33-,35-,36-/m0/s1
InChIKey
BSPVTEQTWDQESF-VTDRKZPZSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-naphthalen-1-ylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.3982 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.40548 271.6
[M+Na]+ 783.38742 260.5
[M-H]- 759.39092 277.5
[M+NH4]+ 778.43202 266.4
[M+K]+ 799.36136 264.5
[M+H-H2O]+ 743.39546 262.9
[M+HCOO]- 805.39640 274.8
[M+CH3COO]- 819.41205 304.2
[M+Na-2H]- 781.37287 298.2
[M]+ 760.39765 318.7
[M]- 760.39875 318.7
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

No patent data available for this compound.