CID 467946

198903-86-5

Structural Information

Molecular Formula
C34H46N6O7S
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)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C34H46N6O7S/c1-21(2)29(37-33(44)46-5)31(42)36-26(16-23-10-8-7-9-11-23)27(41)19-40(39-32(43)30(22(3)4)38-34(45)47-6)18-24-12-14-25(15-13-24)28-17-35-20-48-28/h7-15,17,20-22,26-27,29-30,41H,16,18-19H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t26-,27-,29-,30-/m0/s1
InChIKey
BCSCPTFLLCLSSZ-ZHTHUIBPSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

682.3149 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32218 259.8
[M+Na]+ 705.30412 250.9
[M-H]- 681.30762 265.5
[M+NH4]+ 700.34872 256.2
[M+K]+ 721.27806 254.0
[M+H-H2O]+ 665.31216 248.9
[M+HCOO]- 727.31310 269.3
[M+CH3COO]- 741.32875 285.4
[M+Na-2H]- 703.28957 251.8
[M]+ 682.31435 263.6
[M]- 682.31545 263.6
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