CID 6320483

Tyr-ala-gly-ala-val-leu-asp-asp-leu

Structural Information

Molecular Formula
C42H65N9O15
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C42H65N9O15/c1-19(2)13-27(38(61)47-28(16-32(54)55)39(62)48-29(17-33(56)57)40(63)50-30(42(65)66)14-20(3)4)49-41(64)34(21(5)6)51-36(59)23(8)45-31(53)18-44-35(58)22(7)46-37(60)26(43)15-24-9-11-25(52)12-10-24/h9-12,19-23,26-30,34,52H,13-18,43H2,1-8H3,(H,44,58)(H,45,53)(H,46,60)(H,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,59)(H,54,55)(H,56,57)(H,65,66)/t22-,23-,26-,27-,28-,29-,30-,34-/m0/s1
InChIKey
DSGKEBVLFILKHP-ZDBZRNHKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

935.46 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.46728 301.8
[M+Na]+ 958.44922 292.8
[M-H]- 934.45272 310.4
[M+NH4]+ 953.49382 302.6
[M+K]+ 974.42316 290.5
[M+H-H2O]+ 918.45726 277.2
[M+HCOO]- 980.45820 302.0
[M+CH3COO]- 994.47385 303.7
[M+Na-2H]- 956.43467 345.2
[M]+ 935.45945 335.3
[M]- 935.46055 335.3
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.