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

7
Patents

682.3149 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.322176 259.8
[M+Na]+ 705.304118 250.9
[M-H]- 681.307624 265.5
[M+NH4]+ 700.348723 256.2
[M+K]+ 721.278058 254.0
[M+H-H2O]+ 665.312160 248.9
[M+HCOO]- 727.313101 269.3
[M+CH3COO]- 741.328751 285.4
[M+Na-2H]- 703.289566 251.8
[M]+ 682.31435142 263.6
[M]- 682.31544858 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

patents stripe