CID 67596898

Schembl8479400

Structural Information

Molecular Formula
C38H63N5O9
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@H](CC1=CC=CC=C1)NC(=O)CC(C)C)O
InChI
InChI=1S/C38H63N5O9/c1-21(2)15-27(30(44)19-33(47)39-25(9)36(50)41-28(16-22(3)4)31(45)20-34(48)49)42-38(52)35(24(7)8)43-37(51)29(40-32(46)17-23(5)6)18-26-13-11-10-12-14-26/h10-14,21-25,27-31,35,44-45H,15-20H2,1-9H3,(H,39,47)(H,40,46)(H,41,50)(H,42,52)(H,43,51)(H,48,49)/t25-,27-,28-,29-,30-,31-,35-/m0/s1
InChIKey
IGGIXDBPWXKCCG-UYSGMIOUSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

733.4626 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.46988 266.3
[M+Na]+ 756.45182 265.4
[M-H]- 732.45532 273.2
[M+NH4]+ 751.49642 258.9
[M+K]+ 772.42576 257.6
[M+H-H2O]+ 716.45986 244.9
[M+HCOO]- 778.46080 206.8
[M+CH3COO]- 792.47645 299.0
[M+Na-2H]- 754.43727 304.6
[M]+ 733.46205 309.9
[M]- 733.46315 309.9
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.