CID 455760

185567-10-6

Structural Information

Molecular Formula
C44H60N6O7S
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)CCN5CCOCC5
InChI
InChI=1S/C44H60N6O7S/c1-29(2)38(41(54)46-34(25-30-13-8-7-9-14-30)39(52)43(56)50-28-58-27-36(50)40(53)47-44(3,4)5)48(6)42(55)35(45-37(51)19-20-49-21-23-57-24-22-49)26-32-17-12-16-31-15-10-11-18-33(31)32/h7-18,29,34-36,38-39,52H,19-28H2,1-6H3,(H,45,51)(H,46,54)(H,47,53)/t34-,35-,36-,38-,39-/m0/s1
InChIKey
QJHQHWIDPNGKED-HAHDWVKUSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-(3-morpholin-4-ylpropanoylamino)-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

816.42444 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.43172 276.6
[M+Na]+ 839.41366 281.0
[M-H]- 815.41716 280.0
[M+NH4]+ 834.45826 280.7
[M+K]+ 855.38760 273.5
[M+H-H2O]+ 799.42170 255.2
[M+HCOO]- 861.42264 281.2
[M+CH3COO]- 875.43829 307.4
[M+Na-2H]- 837.39911 302.4
[M]+ 816.42389 321.0
[M]- 816.42499 321.0
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.