CID 16727978

Schembl7993131

Structural Information

Molecular Formula
C44H52N4O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)COC4=CC=CC(=C4)CC5=CC=CC=C5)O)(C)C
InChI
InChI=1S/C44H52N4O6S/c1-29(2)38(47-37(49)27-54-35-22-14-20-33(24-35)23-31-16-8-6-9-17-31)41(51)46-36(25-32-18-10-7-11-19-32)39(50)43(53)48-28-55-44(4,5)40(48)42(52)45-26-34-21-13-12-15-30(34)3/h6-22,24,29,36,38-40,50H,23,25-28H2,1-5H3,(H,45,52)(H,46,51)(H,47,49)/t36-,38-,39-,40+/m0/s1
InChIKey
OJIKTYCBGARVBR-RXCIGPBSSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

764.3608 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.36808 275.4
[M+Na]+ 787.35002 268.0
[M-H]- 763.35352 284.6
[M+NH4]+ 782.39462 269.8
[M+K]+ 803.32396 266.6
[M+H-H2O]+ 747.35806 264.3
[M+HCOO]- 809.35900 280.4
[M+CH3COO]- 823.37465 293.4
[M+Na-2H]- 785.33547 266.7
[M]+ 764.36025 276.5
[M]- 764.36135 276.5
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