CID 482968

165315-38-8

Structural Information

Molecular Formula
C33H42N6O6S3
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@H](CC3=CN=CS3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C33H42N6O6S3/c1-20(2)29(39-33(43)44-15-24-17-46-31(36-24)21(3)4)30(41)38-27(10-22-8-6-5-7-9-22)28(40)12-23(11-25-13-34-18-47-25)37-32(42)45-16-26-14-35-19-48-26/h5-9,13-14,17-21,23,27-29,40H,10-12,15-16H2,1-4H3,(H,37,42)(H,38,41)(H,39,43)/t23-,27+,28+,29+/m1/s1
InChIKey
DSZQSWYKXACUMT-KERJZVRCSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

714.2328 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.24008 253.6
[M+Na]+ 737.22202 249.8
[M-H]- 713.22552 260.5
[M+NH4]+ 732.26662 251.8
[M+K]+ 753.19596 248.2
[M+H-H2O]+ 697.23006 247.5
[M+HCOO]- 759.23100 254.4
[M+CH3COO]- 773.24665 271.8
[M+Na-2H]- 735.20747 248.5
[M]+ 714.23225 260.6
[M]- 714.23335 260.6
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

patents stripe