CID 462236

169305-62-8

Structural Information

Molecular Formula
C42H60N6O7
SMILES
CC(C)[C@@H](C(=O)NCCCN(C)C)NC(=O)[C@@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)O)NCC3=CC=C(C=C3)OC
InChI
InChI=1S/C42H60N6O7/c1-28(2)35(39(50)43-23-14-24-48(5)6)46-41(52)37(44-26-31-19-21-33(54-7)22-20-31)38(49)34(25-30-15-10-8-11-16-30)45-40(51)36(29(3)4)47-42(53)55-27-32-17-12-9-13-18-32/h8-13,15-22,28-29,34-38,44,49H,14,23-27H2,1-7H3,(H,43,50)(H,45,51)(H,46,52)(H,47,53)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
JIKYSLCWRUUXFW-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.45233 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.45961 279.2
[M+Na]+ 783.44155 282.7
[M-H]- 759.44505 284.7
[M+NH4]+ 778.48615 283.7
[M+K]+ 799.41549 274.0
[M+H-H2O]+ 743.44959 256.5
[M+HCOO]- 805.45053 284.1
[M+CH3COO]- 819.46618 307.9
[M+Na-2H]- 781.42700 315.7
[M]+ 760.45178 326.4
[M]- 760.45288 326.4
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.