CID 456077

4-[[[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]decahydro-2-isoquinolinyl]-2-hydroxypropyl]amino]carbonyl]-5,5-dimethyl-.alpha.-[(phenylacetyl)amino]-n-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-2-

Structural Information

Molecular Formula
C40H65N7O7S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)NC(=O)CC2=CC=CC=C2)C(=O)NCC(CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C40H65N7O7S/c1-38(2,3)46-33(50)29-21-26-16-12-13-17-27(26)23-47(29)24-28(48)22-43-35(52)32-40(7,8)55-36(45-32)31(44-30(49)20-25-14-10-9-11-15-25)34(51)41-18-19-42-37(53)54-39(4,5)6/h9-11,14-15,26-29,31-32,36,45,48H,12-13,16-24H2,1-8H3,(H,41,51)(H,42,53)(H,43,52)(H,44,49)(H,46,50)/t26-,27+,28?,29-,31+,32-,36+/m0/s1
InChIKey
QWOMJWXUERQGPN-ZRSCPFKNSA-N
Compound name
tert-butyl N-[2-[[(2R)-2-[(2R,4S)-4-[[3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

787.4666 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.47388 263.8
[M+Na]+ 810.45582 267.9
[M-H]- 786.45932 262.9
[M+NH4]+ 805.50042 266.1
[M+K]+ 826.42976 261.1
[M+H-H2O]+ 770.46386 242.6
[M+HCOO]- 832.46480 267.0
[M+CH3COO]- 846.48045 301.7
[M+Na-2H]- 808.44127 289.0
[M]+ 787.46605 293.7
[M]- 787.46715 293.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe