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

literature stripe

Patent stripe

patents stripe