CID 5274929

Tyr-ser-gly-ala-val-val-asn-asp-leu

Structural Information

Molecular Formula
C41H64N10O15
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)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)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C41H64N10O15/c1-18(2)12-27(41(65)66)48-38(62)26(15-31(56)57)46-37(61)25(14-29(43)54)47-39(63)32(19(3)4)51-40(64)33(20(5)6)50-34(58)21(7)45-30(55)16-44-36(60)28(17-52)49-35(59)24(42)13-22-8-10-23(53)11-9-22/h8-11,18-21,24-28,32-33,52-53H,12-17,42H2,1-7H3,(H2,43,54)(H,44,60)(H,45,55)(H,46,61)(H,47,63)(H,48,62)(H,49,59)(H,50,58)(H,51,64)(H,56,57)(H,65,66)/t21-,24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
ZMMQWEUHTDBYKC-FFOMZBGPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.45526 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.46254 302.1
[M+Na]+ 959.44448 292.3
[M-H]- 935.44798 310.3
[M+NH4]+ 954.48908 302.4
[M+K]+ 975.41842 291.7
[M+H-H2O]+ 919.45252 277.3
[M+HCOO]- 981.45346 301.8
[M+CH3COO]- 995.46911 303.4
[M+Na-2H]- 957.42993 346.2
[M]+ 936.45471 333.4
[M]- 936.45581 333.4
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.