CID 134816382

(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-heptanoic acid

Structural Information

Molecular Formula
C32H59N5O9
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)O)O)O
InChI
InChI=1S/C32H59N5O9/c1-11-25(40)36-28(18(6)7)32(46)37-29(19(8)9)31(45)35-21(12-16(2)3)23(38)14-26(41)33-20(10)30(44)34-22(13-17(4)5)24(39)15-27(42)43/h16-24,28-29,38-39H,11-15H2,1-10H3,(H,33,41)(H,34,44)(H,35,45)(H,36,40)(H,37,46)(H,42,43)/t20-,21-,22-,23-,24-,28?,29-/m0/s1
InChIKey
HUOUXPWOUNLCOX-LNBATITFSA-N
Compound name
(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-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.4313 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.43858 233.7
[M+Na]+ 680.42052 247.2
[M-H]- 656.42402 253.0
[M+NH4]+ 675.46512 250.7
[M+K]+ 696.39446 249.4
[M+H-H2O]+ 640.42856 235.3
[M+HCOO]- 702.42950 195.8
[M+CH3COO]- 716.44515 286.6
[M+Na-2H]- 678.40597 288.6
[M]+ 657.43075 224.0
[M]- 657.43185 224.0
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.