CID 44514946

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

Structural Information

Molecular Formula
C37H70N6O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C37H70N6O9/c1-20(2)15-26(41-36(51)34(24(9)10)43-37(52)33(23(7)8)42-30(46)17-22(5)6)28(44)18-31(47)39-25(13-11-12-14-38)35(50)40-27(16-21(3)4)29(45)19-32(48)49/h20-29,33-34,44-45H,11-19,38H2,1-10H3,(H,39,47)(H,40,50)(H,41,51)(H,42,46)(H,43,52)(H,48,49)/t25-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKey
LZSNWLZKZBLSIW-SRBHULROSA-N
Compound name
(3S,4S)-4-[[(2S)-6-amino-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.52045 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.52773 269.3
[M+Na]+ 765.50967 266.4
[M-H]- 741.51317 275.5
[M+NH4]+ 760.55427 253.4
[M+K]+ 781.48361 260.5
[M+H-H2O]+ 725.51771 248.9
[M+HCOO]- 787.51865 193.4
[M+CH3COO]- 801.53430 304.1
[M+Na-2H]- 763.49512 309.5
[M]+ 742.51990 310.1
[M]- 742.52100 310.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.