CID 16186179

Ac-nal2-glu-asp-nal2-val-gly-nal2-ile-nh2

Structural Information

Molecular Formula
C63H73N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C
InChI
InChI=1S/C63H73N9O13/c1-6-36(4)56(57(64)79)72-61(83)49(31-39-20-23-42-14-8-11-17-45(42)28-39)67-52(74)34-65-63(85)55(35(2)3)71-62(84)50(32-40-21-24-43-15-9-12-18-46(43)29-40)69-60(82)51(33-54(77)78)70-58(80)47(25-26-53(75)76)68-59(81)48(66-37(5)73)30-38-19-22-41-13-7-10-16-44(41)27-38/h7-24,27-29,35-36,47-51,55-56H,6,25-26,30-34H2,1-5H3,(H2,64,79)(H,65,85)(H,66,73)(H,67,74)(H,68,81)(H,69,82)(H,70,80)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t36-,47-,48-,49-,50-,51-,55-,56-/m0/s1
InChIKey
GCOVWDCKZMQHJO-SJFHVGSOSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1163.5328 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.5401 331.6
[M+Na]+ 1186.5220 329.6
[M-H]- 1162.5255 342.4
[M+NH4]+ 1181.5666 335.5
[M+K]+ 1202.4960 324.2
[M+H-H2O]+ 1146.5301 305.1
[M+HCOO]- 1208.5310 334.3
[M+CH3COO]- 1222.5467 335.2
[M+Na-2H]- 1184.5075 374.1
[M]+ 1163.5323 381.9
[M]- 1163.5333 381.9
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.