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

literature stripe

Patent stripe

patents stripe