CID 139292074

[(2r,3s)-3-[[(2s)-2-[[(2r,4r)-2,4-dimethyloctanoyl]-methylamino]-4-methylhexanoyl]amino]-4-[[(2s)-1-[(2s,4s)-4-hydroxy-2-[(2s)-2-methyl-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate

Structural Information

Molecular Formula
C40H67N5O9
SMILES
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)CC)C(=O)N[C@@H]([C@@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N2[C@H](C=CC2=O)C)O
InChI
InChI=1S/C40H67N5O9/c1-13-15-16-25(6)19-26(7)37(50)42(11)31(20-24(5)14-2)36(49)41-34(28(9)54-29(10)46)39(52)43(12)35(23(3)4)40(53)44-22-30(47)21-32(44)38(51)45-27(8)17-18-33(45)48/h17-18,23-28,30-32,34-35,47H,13-16,19-22H2,1-12H3,(H,41,49)/t24?,25-,26-,27+,28-,30+,31+,32+,34+,35+/m1/s1
InChIKey
SVBLJQAMQKXPFK-RYEZEJOOSA-N
Compound name
[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylhexanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.4939 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.50118 269.3
[M+Na]+ 784.48312 292.0
[M-H]- 760.48662 288.7
[M+NH4]+ 779.52772 299.3
[M+K]+ 800.45706 290.3
[M+H-H2O]+ 744.49116 279.4
[M+HCOO]- 806.49210 250.9
[M+CH3COO]- 820.50775 304.9
[M+Na-2H]- 782.46857 290.5
[M]+ 761.49335 270.5
[M]- 761.49445 270.5
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.