CID 476725

Ayvayrnr

Structural Information

Molecular Formula
C45H69N15O12
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C45H69N15O12/c1-22(2)35(60-41(69)32(57-36(64)23(3)46)20-26-11-15-28(62)16-12-26)42(70)54-24(4)37(65)58-31(19-25-9-13-27(61)14-10-25)39(67)55-29(7-5-17-52-44(48)49)38(66)59-33(21-34(47)63)40(68)56-30(43(71)72)8-6-18-53-45(50)51/h9-16,22-24,29-33,35,61-62H,5-8,17-21,46H2,1-4H3,(H2,47,63)(H,54,70)(H,55,67)(H,56,68)(H,57,64)(H,58,65)(H,59,66)(H,60,69)(H,71,72)(H4,48,49,52)(H4,50,51,53)/t23-,24-,29-,30-,31-,32-,33-,35-/m0/s1
InChIKey
QJEIYLHTMZYRHD-ILOJDZKFSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1011.525 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5323 310.2
[M+Na]+ 1034.5142 300.3
[M-H]- 1010.5177 316.4
[M+NH4]+ 1029.5588 310.0
[M+K]+ 1050.4882 304.3
[M+H-H2O]+ 994.52226 284.4
[M+HCOO]- 1056.5232 308.7
[M+CH3COO]- 1070.5389 309.8
[M+Na-2H]- 1032.4997 358.6
[M]+ 1011.5245 339.3
[M]- 1011.5255 339.3
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.