CID 10146183

Tfllr-nh2

Structural Information

Molecular Formula
C31H53N9O6
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N)O
InChI
InChI=1S/C31H53N9O6/c1-17(2)14-22(27(43)37-21(26(33)42)12-9-13-36-31(34)35)38-28(44)23(15-18(3)4)39-29(45)24(16-20-10-7-6-8-11-20)40-30(46)25(32)19(5)41/h6-8,10-11,17-19,21-25,41H,9,12-16,32H2,1-5H3,(H2,33,42)(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H4,34,35,36)/t19-,21+,22+,23+,24+,25+/m1/s1
InChIKey
ANAMCEKSRDPIPX-GFGQVAFXSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

85
References

107
Patents

647.41187 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.41915 258.0
[M+Na]+ 670.40109 256.6
[M-H]- 646.40459 261.6
[M+NH4]+ 665.44569 261.0
[M+K]+ 686.37503 255.3
[M+H-H2O]+ 630.40913 237.1
[M+HCOO]- 692.41007 261.6
[M+CH3COO]- 706.42572 297.4
[M+Na-2H]- 668.38654 299.3
[M]+ 647.41132 302.3
[M]- 647.41242 302.3
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

patents stripe