CID 467960

198904-00-6

Structural Information

Molecular Formula
C34H46N6O7S2
SMILES
CC[C@H](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](CSC)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C34H46N6O7S2/c1-6-22(2)30(38-34(45)47-4)32(43)36-26(16-23-10-8-7-9-11-23)28(41)19-40(39-31(42)27(20-48-5)37-33(44)46-3)18-24-12-14-25(15-13-24)29-17-35-21-49-29/h7-15,17,21-22,26-28,30,41H,6,16,18-20H2,1-5H3,(H,36,43)(H,37,44)(H,38,45)(H,39,42)/t22-,26-,27-,28-,30-/m0/s1
InChIKey
PYCRTZBKBOHFKD-WYYWQTAUSA-N
Compound name
methyl N-[(2R)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

714.2869 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.29418 261.9
[M+Na]+ 737.27612 252.7
[M-H]- 713.27962 266.1
[M+NH4]+ 732.32072 257.3
[M+K]+ 753.25006 253.2
[M+H-H2O]+ 697.28416 251.2
[M+HCOO]- 759.28510 266.7
[M+CH3COO]- 773.30075 286.7
[M+Na-2H]- 735.26157 256.9
[M]+ 714.28635 266.9
[M]- 714.28745 266.9
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.