CID 487025

(3s,4as,8as)-n-tert-butyl-2-[(2r,3s)-2-hydroxy-3-[[(2s)-2-[[(2-isopropylthiazol-5-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C38H60N6O4S
SMILES
CC(C)C1=NC=C(S1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C38H60N6O4S/c1-24(2)33(41-37(48)43(8)22-29-20-39-36(49-29)25(3)4)35(47)40-30(18-26-14-10-9-11-15-26)32(45)23-44-21-28-17-13-12-16-27(28)19-31(44)34(46)42-38(5,6)7/h9-11,14-15,20,24-25,27-28,30-33,45H,12-13,16-19,21-23H2,1-8H3,(H,40,47)(H,41,48)(H,42,46)/t27-,28+,30-,31-,32+,33-/m0/s1
InChIKey
ZDNZAVUWHTZKSB-OMKLCFGNSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.4397 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.44698 259.2
[M+Na]+ 719.42892 249.2
[M-H]- 695.43242 262.4
[M+NH4]+ 714.47352 255.8
[M+K]+ 735.40286 249.4
[M+H-H2O]+ 679.43696 250.6
[M+HCOO]- 741.43790 257.9
[M+CH3COO]- 755.45355 290.3
[M+Na-2H]- 717.41437 250.1
[M]+ 696.43915 256.6
[M]- 696.44025 256.6
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

No patent data available for this compound.