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

literature stripe

Patent stripe

patents stripe