CID 71598111

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

Structural Information

Molecular Formula
C35H66N6O9
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](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C35H66N6O9/c1-19(2)14-25(27(42)17-30(45)37-23(9)33(48)39-26(15-20(3)4)28(43)18-31(46)47)40-34(49)24(12-10-11-13-36)38-35(50)32(22(7)8)41-29(44)16-21(5)6/h19-28,32,42-43H,10-18,36H2,1-9H3,(H,37,45)(H,38,50)(H,39,48)(H,40,49)(H,41,44)(H,46,47)/t23-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKey
PGJQNBQFXOWGEO-VOGMZCLNSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]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

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49642 263.2
[M+Na]+ 737.47836 260.4
[M-H]- 713.48186 268.6
[M+NH4]+ 732.52296 249.8
[M+K]+ 753.45230 255.0
[M+H-H2O]+ 697.48640 243.1
[M+HCOO]- 759.48734 193.8
[M+CH3COO]- 773.50299 298.8
[M+Na-2H]- 735.46381 302.7
[M]+ 714.48859 302.5
[M]- 714.48969 302.5
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.