CID 71597779

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

Structural Information

Molecular Formula
C33H61N5O9
SMILES
CC[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/C33H61N5O9/c1-11-22(35-33(47)30(20(8)9)38-27(41)14-19(6)7)32(46)37-23(12-17(2)3)25(39)15-28(42)34-21(10)31(45)36-24(13-18(4)5)26(40)16-29(43)44/h17-26,30,39-40H,11-16H2,1-10H3,(H,34,42)(H,35,47)(H,36,45)(H,37,46)(H,38,41)(H,43,44)/t21-,22-,23-,24-,25-,26-,30-/m0/s1
InChIKey
YPKZXXXESCTILP-HIWISSPRSA-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]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.4469 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.45418 236.6
[M+Na]+ 694.43612 250.0
[M-H]- 670.43962 255.6
[M+NH4]+ 689.48072 253.6
[M+K]+ 710.41006 252.5
[M+H-H2O]+ 654.44416 238.1
[M+HCOO]- 716.44510 198.3
[M+CH3COO]- 730.46075 289.1
[M+Na-2H]- 692.42157 291.3
[M]+ 671.44635 227.1
[M]- 671.44745 227.1
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

No patent data available for this compound.