CID 44515248

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

Structural Information

Molecular Formula
C35H66N6O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)NC(=O)[C@H](CCN)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/C35H66N6O9/c1-18(2)13-24(39-34(49)32(22(9)10)41-35(50)31(21(7)8)40-28(44)15-20(5)6)26(42)16-29(45)37-23(11-12-36)33(48)38-25(14-19(3)4)27(43)17-30(46)47/h18-27,31-32,42-43H,11-17,36H2,1-10H3,(H,37,45)(H,38,48)(H,39,49)(H,40,44)(H,41,50)(H,46,47)/t23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKey
ZMZZUFGKSDIBCY-XAFAIMEYSA-N
Compound name
(3S,4S)-4-[[(2S)-4-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]butanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.48914 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49642 264.1
[M+Na]+ 737.47836 261.1
[M-H]- 713.48186 270.2
[M+NH4]+ 732.52296 248.0
[M+K]+ 753.45230 255.5
[M+H-H2O]+ 697.48640 243.8
[M+HCOO]- 759.48734 188.7
[M+CH3COO]- 773.50299 299.4
[M+Na-2H]- 735.46381 304.1
[M]+ 714.48859 305.0
[M]- 714.48969 305.0
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.