CID 467947

198903-92-3

Structural Information

Molecular Formula
C35H48N6O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CN=CS3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C35H48N6O7S/c1-22(2)29(38-33(45)47-6)31(43)37-26(17-23-11-9-8-10-12-23)27(42)20-41(40-32(44)30(35(3,4)5)39-34(46)48-7)19-24-13-15-25(16-14-24)28-18-36-21-49-28/h8-16,18,21-22,26-27,29-30,42H,17,19-20H2,1-7H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t26-,27-,29-,30+/m0/s1
InChIKey
UVESUYYZXCTSSA-ZSEJKAPFSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

696.3305 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.33778 261.5
[M+Na]+ 719.31972 252.7
[M-H]- 695.32322 267.2
[M+NH4]+ 714.36432 257.6
[M+K]+ 735.29366 255.9
[M+H-H2O]+ 679.32776 251.1
[M+HCOO]- 741.32870 270.3
[M+CH3COO]- 755.34435 287.0
[M+Na-2H]- 717.30517 284.8
[M]+ 696.32995 265.6
[M]- 696.33105 265.6
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.