CID 72980

Skf 108922

Structural Information

Molecular Formula
C34H50N4O7
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(C)C
InChI
InChI=1S/C34H50N4O7/c1-21(2)28(19-39)37-33(43)30(22(3)4)38-31(41)23(5)17-29(40)27(18-25-13-9-7-10-14-25)36-32(42)24(6)35-34(44)45-20-26-15-11-8-12-16-26/h7-16,21-24,27-30,39-40H,17-20H2,1-6H3,(H,35,44)(H,36,42)(H,37,43)(H,38,41)/t23-,24+,27+,28-,29+,30+/m1/s1
InChIKey
SXCKAQFFUIJSCM-CPXHFIBYSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

626.3679 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37518 255.3
[M+Na]+ 649.35712 245.9
[M-H]- 625.36062 243.0
[M+NH4]+ 644.40172 242.9
[M+K]+ 665.33106 248.9
[M+H-H2O]+ 609.36516 245.0
[M+HCOO]- 671.36610 215.9
[M+CH3COO]- 685.38175 275.5
[M+Na-2H]- 647.34257 242.1
[M]+ 626.36735 221.4
[M]- 626.36845 221.4
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.