CID 476662

Aetfyvdk

Structural Information

Molecular Formula
C45H65N9O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C45H65N9O15/c1-23(2)36(43(66)52-33(22-35(59)60)41(64)49-30(45(68)69)12-8-9-19-46)53-42(65)32(21-27-13-15-28(56)16-14-27)50-40(63)31(20-26-10-6-5-7-11-26)51-44(67)37(25(4)55)54-39(62)29(17-18-34(57)58)48-38(61)24(3)47/h5-7,10-11,13-16,23-25,29-33,36-37,55-56H,8-9,12,17-22,46-47H2,1-4H3,(H,48,61)(H,49,64)(H,50,63)(H,51,67)(H,52,66)(H,53,65)(H,54,62)(H,57,58)(H,59,60)(H,68,69)/t24-,25+,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
ILFKGILTQJGDOR-FMRZTFAFSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

971.46 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.46728 305.7
[M+Na]+ 994.44922 298.1
[M-H]- 970.45272 313.8
[M+NH4]+ 989.49382 306.7
[M+K]+ 1010.4232 296.6
[M+H-H2O]+ 954.45726 279.9
[M+HCOO]- 1016.4582 306.1
[M+CH3COO]- 1030.4739 307.7
[M+Na-2H]- 992.43467 348.5
[M]+ 971.45945 339.6
[M]- 971.46055 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

literature stripe

Patent stripe

No patent data available for this compound.