CID 134816488

Methyl (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-heptanoate

Structural Information

Molecular Formula
C34H63N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OC)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/C34H63N5O9/c1-17(2)13-23(37-33(46)29(19(5)6)39-34(47)30(20(7)8)38-31(44)21(9)10)25(40)15-27(42)35-22(11)32(45)36-24(14-18(3)4)26(41)16-28(43)48-12/h17-26,29-30,40-41H,13-16H2,1-12H3,(H,35,42)(H,36,45)(H,37,46)(H,38,44)(H,39,47)/t22-,23-,24-,25-,26-,29-,30?/m0/s1
InChIKey
YVSKVAZLDBZHAT-HQMPOCJGSA-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-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.4626 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.46988 239.9
[M+Na]+ 708.45182 254.5
[M-H]- 684.45532 260.3
[M+NH4]+ 703.49642 260.5
[M+K]+ 724.42576 257.8
[M+H-H2O]+ 668.45986 242.9
[M+HCOO]- 730.46080 200.8
[M+CH3COO]- 744.47645 293.2
[M+Na-2H]- 706.43727 234.7
[M]+ 685.46205 232.0
[M]- 685.46315 232.0
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.