CID 15958598

Ac-nal2-ape-nal2-ape-nal2-ile-nh2

Structural Information

Molecular Formula
C57H67N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)CCCCNC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)CCCCNC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C
InChI
InChI=1S/C57H67N7O7/c1-4-37(2)53(54(58)68)64-57(71)50(36-41-25-28-44-17-7-10-20-47(44)33-41)63-52(67)22-12-14-30-60-56(70)49(35-40-24-27-43-16-6-9-19-46(43)32-40)62-51(66)21-11-13-29-59-55(69)48(61-38(3)65)34-39-23-26-42-15-5-8-18-45(42)31-39/h5-10,15-20,23-28,31-33,37,48-50,53H,4,11-14,21-22,29-30,34-36H2,1-3H3,(H2,58,68)(H,59,69)(H,60,70)(H,61,65)(H,62,66)(H,63,67)(H,64,71)/t37-,48-,49-,50-,53-/m0/s1
InChIKey
SUOVOEBVICJJKV-XNENYICESA-N
Compound name
(2S,3S)-2-[[(2S)-2-[5-[[(2S)-2-[5-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]pentanoylamino]-3-naphthalen-2-ylpropanoyl]amino]pentanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

961.5102 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.51748 299.9
[M+Na]+ 984.49942 304.8
[M-H]- 960.50292 306.8
[M+NH4]+ 979.54402 305.5
[M+K]+ 1000.4734 297.2
[M+H-H2O]+ 944.50746 276.9
[M+HCOO]- 1006.5084 305.4
[M+CH3COO]- 1020.5241 307.3
[M+Na-2H]- 982.48487 337.2
[M]+ 961.50965 354.5
[M]- 961.51075 354.5
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

No patent data available for this compound.