CID 6320491

Ac-tyr-ala-ala-thr-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C46H72N10O16
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C46H72N10O16/c1-11-22(6)36(44(69)52-30(18-33(47)60)41(66)51-31(19-34(61)62)42(67)53-32(46(71)72)16-20(2)3)55-43(68)35(21(4)5)54-45(70)37(25(9)57)56-39(64)24(8)48-38(63)23(7)49-40(65)29(50-26(10)58)17-27-12-14-28(59)15-13-27/h12-15,20-25,29-32,35-37,57,59H,11,16-19H2,1-10H3,(H2,47,60)(H,48,63)(H,49,65)(H,50,58)(H,51,66)(H,52,69)(H,53,67)(H,54,70)(H,55,68)(H,56,64)(H,61,62)(H,71,72)/t22-,23-,24-,25+,29-,30-,31-,32-,35-,36-,37-/m0/s1
InChIKey
FOXJWVBDTQFOLG-ZMTAJYSASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.51276 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.5200 321.1
[M+Na]+ 1043.5020 309.9
[M-H]- 1019.5055 330.9
[M+NH4]+ 1038.5466 321.1
[M+K]+ 1059.4759 307.9
[M+H-H2O]+ 1003.5100 295.1
[M+HCOO]- 1065.5110 320.0
[M+CH3COO]- 1079.5266 321.1
[M+Na-2H]- 1041.4874 365.5
[M]+ 1020.5122 351.6
[M]- 1020.5133 351.6
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.