CID 5481563

Daintefk

Structural Information

Molecular Formula
C41H64N10O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C41H64N10O15/c1-5-20(2)32(50-34(58)21(3)45-35(59)24(43)18-31(56)57)39(63)49-28(19-29(44)53)38(62)51-33(22(4)52)40(64)46-25(14-15-30(54)55)36(60)48-27(17-23-11-7-6-8-12-23)37(61)47-26(41(65)66)13-9-10-16-42/h6-8,11-12,20-22,24-28,32-33,52H,5,9-10,13-19,42-43H2,1-4H3,(H2,44,53)(H,45,59)(H,46,64)(H,47,61)(H,48,60)(H,49,63)(H,50,58)(H,51,62)(H,54,55)(H,56,57)(H,65,66)/t20-,21-,22+,24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
GBIZUBJRDHGXNM-IBIVYBBXSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

936.45526 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.46254 297.2
[M+Na]+ 959.44448 287.3
[M-H]- 935.44798 304.3
[M+NH4]+ 954.48908 297.2
[M+K]+ 975.41842 287.6
[M+H-H2O]+ 919.45252 272.2
[M+HCOO]- 981.45346 296.7
[M+CH3COO]- 995.46911 298.5
[M+Na-2H]- 957.42993 340.8
[M]+ 936.45471 327.1
[M]- 936.45581 327.1
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.