CID 6320484

Ac-ala-gly-thr-val-ile-gln-asp-leu

Structural Information

Molecular Formula
C46H72N10O16
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=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)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C46H72N10O16/c1-10-23(6)37(44(69)51-29(15-16-33(47)60)40(65)52-31(19-35(62)63)42(67)53-32(46(71)72)17-21(2)3)56-43(68)36(22(4)5)55-45(70)38(25(8)57)54-34(61)20-48-39(64)24(7)49-41(66)30(50-26(9)58)18-27-11-13-28(59)14-12-27/h11-14,21-25,29-32,36-38,57,59H,10,15-20H2,1-9H3,(H2,47,60)(H,48,64)(H,49,66)(H,50,58)(H,51,69)(H,52,65)(H,53,67)(H,54,61)(H,55,70)(H,56,68)(H,62,63)(H,71,72)/t23-,24-,25+,29-,30-,31-,32-,36-,37-,38-/m0/s1
InChIKey
XLBMYITUSXRUHR-KGTWLCTISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]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 318.7
[M+Na]+ 1043.5020 307.7
[M-H]- 1019.5055 328.0
[M+NH4]+ 1038.5466 318.6
[M+K]+ 1059.4759 306.0
[M+H-H2O]+ 1003.5100 292.9
[M+HCOO]- 1065.5110 317.6
[M+CH3COO]- 1079.5266 318.8
[M+Na-2H]- 1041.4874 363.1
[M]+ 1020.5122 348.6
[M]- 1020.5133 348.6
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.