CID 482970

165314-98-7

Structural Information

Molecular Formula
C34H45N7O5S3
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC2=CN=CS2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C34H45N7O5S3/c1-21(2)30(40-33(44)41(5)16-25-18-47-32(38-25)22(3)4)31(43)37-24(12-26-14-35-19-48-26)13-29(42)28(11-23-9-7-6-8-10-23)39-34(45)46-17-27-15-36-20-49-27/h6-10,14-15,18-22,24,28-30,42H,11-13,16-17H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/t24-,28+,29+,30+/m1/s1
InChIKey
YBDSRUOJYXBXTK-GKIXMTHWSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

727.2644 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.27168 257.1
[M+Na]+ 750.25362 252.5
[M-H]- 726.25712 265.1
[M+NH4]+ 745.29822 255.3
[M+K]+ 766.22756 251.5
[M+H-H2O]+ 710.26166 250.6
[M+HCOO]- 772.26260 258.6
[M+CH3COO]- 786.27825 279.6
[M+Na-2H]- 748.23907 252.5
[M]+ 727.26385 263.8
[M]- 727.26495 263.8
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

patents stripe