CID 508294

Schembl13037448

Structural Information

Molecular Formula
C30H45N3O6S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C
InChI
InChI=1S/C30H45N3O6S/c1-22(2)17-18-33(40(6,37)38)20-26(34)25(19-23-13-9-7-10-14-23)31-28(35)27(30(3,4)5)32-29(36)39-21-24-15-11-8-12-16-24/h7-16,22,25-27,34H,17-21H2,1-6H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
InChIKey
XGCYOXUMUPIDDB-OYUWMTPXSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

575.3029 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.31018 238.0
[M+Na]+ 598.29212 233.2
[M-H]- 574.29562 241.2
[M+NH4]+ 593.33672 239.5
[M+K]+ 614.26606 232.8
[M+H-H2O]+ 558.30016 228.1
[M+HCOO]- 620.30110 246.5
[M+CH3COO]- 634.31675 261.0
[M+Na-2H]- 596.27757 234.5
[M]+ 575.30235 242.5
[M]- 575.30345 242.5
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

No patent data available for this compound.