CID 71597021

(3s,4s)-3-hydroxy-4-[[(2s)-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-4-methyl-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C35H65N5O9
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](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C35H65N5O9/c1-18(2)12-24(27(41)16-30(44)36-23(11)33(47)37-25(13-19(3)4)28(42)17-31(45)46)38-34(48)26(14-20(5)6)39-35(49)32(22(9)10)40-29(43)15-21(7)8/h18-28,32,41-42H,12-17H2,1-11H3,(H,36,44)(H,37,47)(H,38,48)(H,39,49)(H,40,43)(H,45,46)/t23-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKey
IUNDZNHLZDKDDK-VOGMZCLNSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.4782 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.48548 239.5
[M+Na]+ 722.46742 252.8
[M-H]- 698.47092 258.7
[M+NH4]+ 717.51202 257.8
[M+K]+ 738.44136 256.8
[M+H-H2O]+ 682.47546 241.3
[M+HCOO]- 744.47640 198.4
[M+CH3COO]- 758.49205 294.6
[M+Na-2H]- 720.45287 298.0
[M]+ 699.47765 230.7
[M]- 699.47875 230.7
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

No patent data available for this compound.