CID 71598048

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

Structural Information

Molecular Formula
C39H65N5O10
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=C(C=C1)OC)NC(=O)CC(C)C)O
InChI
InChI=1S/C39H65N5O10/c1-21(2)15-28(31(45)19-34(48)40-25(9)37(51)42-29(16-22(3)4)32(46)20-35(49)50)43-39(53)36(24(7)8)44-38(52)30(41-33(47)17-23(5)6)18-26-11-13-27(54-10)14-12-26/h11-14,21-25,28-32,36,45-46H,15-20H2,1-10H3,(H,40,48)(H,41,47)(H,42,51)(H,43,53)(H,44,52)(H,49,50)/t25-,28-,29-,30-,31-,32-,36-/m0/s1
InChIKey
SOPHPVVUQSTKNL-WSKXGWBJSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.47314 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.48042 271.5
[M+Na]+ 786.46236 270.3
[M-H]- 762.46586 278.6
[M+NH4]+ 781.50696 274.8
[M+K]+ 802.43630 262.2
[M+H-H2O]+ 746.47040 250.3
[M+HCOO]- 808.47134 275.4
[M+CH3COO]- 822.48699 304.7
[M+Na-2H]- 784.44781 310.0
[M]+ 763.47259 313.8
[M]- 763.47369 313.8
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.