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

literature stripe

Patent stripe

patents stripe