CID 476668

Tfnfpqit

Structural Information

Molecular Formula
C46H66N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C46H66N10O13/c1-5-24(2)37(44(66)55-38(26(4)58)46(68)69)54-39(61)29(18-19-34(47)59)50-42(64)33-17-12-20-56(33)45(67)32(22-28-15-10-7-11-16-28)53-41(63)31(23-35(48)60)51-40(62)30(21-27-13-8-6-9-14-27)52-43(65)36(49)25(3)57/h6-11,13-16,24-26,29-33,36-38,57-58H,5,12,17-23,49H2,1-4H3,(H2,47,59)(H2,48,60)(H,50,64)(H,51,62)(H,52,65)(H,53,63)(H,54,61)(H,55,66)(H,68,69)/t24-,25+,26+,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
InChIKey
JWMAOJZUZKPOOR-HFRWAVBBSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.4811 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.48838 307.2
[M+Na]+ 989.47032 300.8
[M-H]- 965.47382 314.9
[M+NH4]+ 984.51492 308.7
[M+K]+ 1005.4443 301.3
[M+H-H2O]+ 949.47836 280.2
[M+HCOO]- 1011.4793 307.9
[M+CH3COO]- 1025.4950 309.4
[M+Na-2H]- 987.45577 345.9
[M]+ 966.48055 345.9
[M]- 966.48165 345.9
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.