CID 134816383

(3s,4s)-3-hydroxy-4-[[(2s)-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-3-methyl-2-[[3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C33H61N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O
InChI
InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-,25-,28-,29?/m0/s1
InChIKey
QNPQJKICJQEMBY-MHNYOFNYSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.4469 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.45418 233.8
[M+Na]+ 694.43612 247.4
[M-H]- 670.43962 253.7
[M+NH4]+ 689.48072 252.1
[M+K]+ 710.41006 250.6
[M+H-H2O]+ 654.44416 235.7
[M+HCOO]- 716.44510 193.5
[M+CH3COO]- 730.46075 289.8
[M+Na-2H]- 692.42157 292.5
[M]+ 671.44635 224.7
[M]- 671.44745 224.7
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.