CID 467964

198904-04-0

Structural Information

Molecular Formula
C35H48N6O7S
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CS2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O
InChI
InChI=1S/C35H48N6O7S/c1-7-48-35(46)39-30(23(4)5)32(44)40-41(20-25-13-15-26(16-14-25)33-36-17-18-49-33)21-28(42)27(19-24-11-9-8-10-12-24)37-31(43)29(22(2)3)38-34(45)47-6/h8-18,22-23,27-30,42H,7,19-21H2,1-6H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t27-,28-,29-,30-/m0/s1
InChIKey
CDLBDKFGLPOPNN-KRCBVYEFSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 263.6
[M+Na]+ 719.31972 254.2
[M-H]- 695.32322 269.0
[M+NH4]+ 714.36432 259.4
[M+K]+ 735.29366 257.2
[M+H-H2O]+ 679.32776 252.6
[M+HCOO]- 741.32870 272.8
[M+CH3COO]- 755.34435 288.0
[M+Na-2H]- 717.30517 255.3
[M]+ 696.32995 267.7
[M]- 696.33105 267.7
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.