CID 473341

153314-49-9

Structural Information

Molecular Formula
C45H58N6O7
SMILES
CCC(C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)C)O
InChI
InChI=1S/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35?,36-,37-,38-,39-,41-/m0/s1
InChIKey
ACPDNLLISIAERE-GFFZWOAJSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

794.4367 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.44398 276.9
[M+Na]+ 817.42592 280.2
[M-H]- 793.42942 284.0
[M+NH4]+ 812.47052 282.2
[M+K]+ 833.39986 272.5
[M+H-H2O]+ 777.43396 254.8
[M+HCOO]- 839.43490 282.6
[M+CH3COO]- 853.45055 314.9
[M+Na-2H]- 815.41137 314.4
[M]+ 794.43615 329.8
[M]- 794.43725 329.8
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.