CID 134816487

Methyl (3s,4s)-3-hydroxy-4-[[(2s)-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoate

Structural Information

Molecular Formula
C33H61N5O9
SMILES
CCC(=O)NC(C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OC)O)O
InChI
InChI=1S/C33H61N5O9/c1-12-26(41)37-29(19(6)7)33(46)38-30(20(8)9)32(45)36-22(13-17(2)3)24(39)15-27(42)34-21(10)31(44)35-23(14-18(4)5)25(40)16-28(43)47-11/h17-25,29-30,39-40H,12-16H2,1-11H3,(H,34,42)(H,35,44)(H,36,45)(H,37,41)(H,38,46)/t21-,22-,23-,24-,25-,29?,30-/m0/s1
InChIKey
TVCFIFMFJHIXKE-ASCUHLPVSA-N
Compound name
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.4469 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.45418 239.8
[M+Na]+ 694.43612 254.3
[M-H]- 670.43962 259.6
[M+NH4]+ 689.48072 259.2
[M+K]+ 710.41006 256.6
[M+H-H2O]+ 654.44416 242.5
[M+HCOO]- 716.44510 203.1
[M+CH3COO]- 730.46075 290.1
[M+Na-2H]- 692.42157 234.1
[M]+ 671.44635 231.4
[M]- 671.44745 231.4
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.