CID 49764848

Vicatertide

Structural Information

Molecular Formula
C42H66N10O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N
InChI
InChI=1S/C42H66N10O10/c1-21(2)15-28(43)36(55)47-29(13-14-33(44)54)37(56)51-35(24(7)8)41(60)52-34(23(5)6)40(59)49-31(17-25-9-11-27(53)12-10-25)39(58)48-30(16-22(3)4)38(57)50-32(42(61)62)18-26-19-45-20-46-26/h9-12,19-24,28-32,34-35,53H,13-18,43H2,1-8H3,(H2,44,54)(H,45,46)(H,47,55)(H,48,58)(H,49,59)(H,50,57)(H,51,56)(H,52,60)(H,61,62)/t28-,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey
MLCMYVUVOHSNFD-WVMYFBOZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.49634 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.50362 296.7
[M+Na]+ 893.48556 292.5
[M-H]- 869.48906 302.4
[M+NH4]+ 888.53016 298.6
[M+K]+ 909.45950 289.8
[M+H-H2O]+ 853.49360 271.4
[M+HCOO]- 915.49454 298.1
[M+CH3COO]- 929.51019 300.0
[M+Na-2H]- 891.47101 331.5
[M]+ 870.49579 339.6
[M]- 870.49689 339.6
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.