CID 467965

198904-05-1

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=NC=CS3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C34H46N6O7S/c1-21(2)28(37-33(44)46-5)30(42)36-26(18-23-10-8-7-9-11-23)27(41)20-40(39-31(43)29(22(3)4)38-34(45)47-6)19-24-12-14-25(15-13-24)32-35-16-17-48-32/h7-17,21-22,26-29,41H,18-20H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t26-,27-,28-,29-/m0/s1
InChIKey
HQUYNJRNCQHVNN-DZUOILHNSA-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-2-yl)phenyl]methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.