CID 481937

[1s-[1r*,2*(2s*,3r*)]]-[3-[[3-[[2-[3-(2-benzimidazoly)propoxy]-3,3-dimethyl-1-oxobutyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C41H57N5O6
SMILES
CC(C)(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)OCCCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C41H57N5O6/c1-40(2,3)37(51-23-15-22-36-43-30-20-13-14-21-31(30)44-36)38(49)45-32(24-28-16-9-7-10-17-28)34(47)26-42-27-35(48)33(25-29-18-11-8-12-19-29)46-39(50)52-41(4,5)6/h7-14,16-21,32-35,37,42,47-48H,15,22-27H2,1-6H3,(H,43,44)(H,45,49)(H,46,50)/t32-,33-,34+,35+,37?/m0/s1
InChIKey
SNOGJUVUNWBSMC-LNMUKBPRSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[2-[3-(1H-benzimidazol-2-yl)propoxy]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.4309 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.43818 265.4
[M+Na]+ 738.42012 257.0
[M-H]- 714.42362 267.1
[M+NH4]+ 733.46472 258.6
[M+K]+ 754.39406 256.4
[M+H-H2O]+ 698.42816 254.7
[M+HCOO]- 760.42910 271.1
[M+CH3COO]- 774.44475 282.5
[M+Na-2H]- 736.40557 262.7
[M]+ 715.43035 267.0
[M]- 715.43145 267.0
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.