CID 455618

185567-06-0

Structural Information

Molecular Formula
C43H58N6O7S
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)CN5CCOCC5
InChI
InChI=1S/C43H58N6O7S/c1-28(2)37(40(53)45-33(23-29-13-8-7-9-14-29)38(51)42(55)49-27-57-26-35(49)39(52)46-43(3,4)5)47(6)41(54)34(44-36(50)25-48-19-21-56-22-20-48)24-31-17-12-16-30-15-10-11-18-32(30)31/h7-18,28,33-35,37-38,51H,19-27H2,1-6H3,(H,44,50)(H,45,53)(H,46,52)/t33-,34-,35-,37-,38-/m0/s1
InChIKey
TYRJOBLRGMNIJC-IPAVHTEYSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.40875 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.41603 273.9
[M+Na]+ 825.39797 278.3
[M-H]- 801.40147 277.3
[M+NH4]+ 820.44257 278.1
[M+K]+ 841.37191 270.9
[M+H-H2O]+ 785.40601 252.6
[M+HCOO]- 847.40695 278.6
[M+CH3COO]- 861.42260 304.9
[M+Na-2H]- 823.38342 299.6
[M]+ 802.40820 318.3
[M]- 802.40930 318.3
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.