CID 487441

Ac-ile-val-ile-phe-asp-cys(acm)-nh2

Structural Information

Molecular Formula
C38H60N8O10S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N)NC(=O)C
InChI
InChI=1S/C38H60N8O10S/c1-9-21(5)31(41-24(8)48)38(56)45-30(20(3)4)36(54)46-32(22(6)10-2)37(55)43-26(16-25-14-12-11-13-15-25)34(52)42-27(17-29(49)50)35(53)44-28(33(39)51)18-57-19-40-23(7)47/h11-15,20-22,26-28,30-32H,9-10,16-19H2,1-8H3,(H2,39,51)(H,40,47)(H,41,48)(H,42,52)(H,43,55)(H,44,53)(H,45,56)(H,46,54)(H,49,50)/t21-,22-,26-,27-,28-,30-,31-,32-/m0/s1
InChIKey
PNTIYMKKGDBPHL-ZDMHZJPCSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.4153 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.42258 283.4
[M+Na]+ 843.40452 281.4
[M-H]- 819.40802 291.0
[M+NH4]+ 838.44912 287.0
[M+K]+ 859.37846 275.8
[M+H-H2O]+ 803.41256 262.0
[M+HCOO]- 865.41350 287.0
[M+CH3COO]- 879.42915 318.3
[M+Na-2H]- 841.38997 325.6
[M]+ 820.41475 331.8
[M]- 820.41585 331.8
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.