CID 5481029

Ac-dttpaafay-nh2

Structural Information

Molecular Formula
C47H65N9O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)C)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
InChI
InChI=1S/C47H65N9O15/c1-23(50-45(69)36-14-11-19-56(36)47(71)39(28(6)59)55-46(70)38(27(5)58)54-44(68)35(22-37(62)63)51-29(7)60)40(64)48-24(2)42(66)53-34(21-30-12-9-8-10-13-30)43(67)49-25(3)41(65)52-33(26(4)57)20-31-15-17-32(61)18-16-31/h8-10,12-13,15-18,23-25,27-28,33-36,38-39,58-59,61H,11,14,19-22H2,1-7H3,(H,48,64)(H,49,67)(H,50,69)(H,51,60)(H,52,65)(H,53,66)(H,54,68)(H,55,70)(H,62,63)/t23-,24-,25-,27+,28+,33-,34-,35-,36-,38-,39-/m0/s1
InChIKey
NTSQZTSGEAIGFR-LGZGZXRASA-N
Compound name
(3S)-3-acetamido-4-[[(2S,3R)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

995.46 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.46728 311.6
[M+Na]+ 1018.4492 304.7
[M-H]- 994.45272 320.6
[M+NH4]+ 1013.4938 313.0
[M+K]+ 1034.4232 303.1
[M+H-H2O]+ 978.45726 284.6
[M+HCOO]- 1040.4582 312.2
[M+CH3COO]- 1054.4739 313.7
[M+Na-2H]- 1016.4347 349.3
[M]+ 995.45945 348.7
[M]- 995.46055 348.7
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.