CID 15954690

K-f-a-k-k-f-a-k

Structural Information

Molecular Formula
C48H78N12O9
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C48H78N12O9/c1-31(54-46(66)39(29-33-17-5-3-6-18-33)59-43(63)35(53)21-9-13-25-49)41(61)56-36(22-10-14-26-50)44(64)57-37(23-11-15-27-51)45(65)60-40(30-34-19-7-4-8-20-34)47(67)55-32(2)42(62)58-38(48(68)69)24-12-16-28-52/h3-8,17-20,31-32,35-40H,9-16,21-30,49-53H2,1-2H3,(H,54,66)(H,55,67)(H,56,61)(H,57,64)(H,58,62)(H,59,63)(H,60,65)(H,68,69)/t31-,32-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
JIHRURXBRBMRCI-VKEHXSQGSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

966.6015 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.60878 306.8
[M+Na]+ 989.59072 301.8
[M-H]- 965.59422 311.4
[M+NH4]+ 984.63532 308.3
[M+K]+ 1005.5647 302.8
[M+H-H2O]+ 949.59876 281.9
[M+HCOO]- 1011.5997 307.5
[M+CH3COO]- 1025.6154 309.0
[M+Na-2H]- 987.57617 352.4
[M]+ 966.60095 346.0
[M]- 966.60205 346.0
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

patents stripe