CID 44514945

Schembl8504503

Structural Information

Molecular Formula
C35H65N5O9
SMILES
CCCC[C@@H](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)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C
InChI
InChI=1S/C35H65N5O9/c1-11-12-13-24(37-35(49)32(22(8)9)40-29(43)16-21(6)7)34(48)39-25(14-19(2)3)27(41)17-30(44)36-23(10)33(47)38-26(15-20(4)5)28(42)18-31(45)46/h19-28,32,41-42H,11-18H2,1-10H3,(H,36,44)(H,37,49)(H,38,47)(H,39,48)(H,40,43)(H,45,46)/t23-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKey
HQNOYJZJVZEBMJ-VOGMZCLNSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

699.4782 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.48548 242.3
[M+Na]+ 722.46742 255.4
[M-H]- 698.47092 260.7
[M+NH4]+ 717.51202 259.4
[M+K]+ 738.44136 258.7
[M+H-H2O]+ 682.47546 243.7
[M+HCOO]- 744.47640 203.2
[M+CH3COO]- 758.49205 293.9
[M+Na-2H]- 720.45287 235.4
[M]+ 699.47765 233.1
[M]- 699.47875 233.1
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