CID 44515249

(3s,4s)-4-[[(2s)-5-guanidino-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]pentanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C37H70N8O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)NC(=O)[C@H](CCCN=C(N)N)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/C37H70N8O9/c1-19(2)14-25(43-35(53)33(23(9)10)45-36(54)32(22(7)8)44-29(48)16-21(5)6)27(46)17-30(49)41-24(12-11-13-40-37(38)39)34(52)42-26(15-20(3)4)28(47)18-31(50)51/h19-28,32-33,46-47H,11-18H2,1-10H3,(H,41,49)(H,42,52)(H,43,53)(H,44,48)(H,45,54)(H,50,51)(H4,38,39,40)/t24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
CYSTZPDGLLKHRL-FSQQAFTQSA-N
Compound name
(3S,4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]pentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.52655 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.53383 278.2
[M+Na]+ 793.51577 273.6
[M-H]- 769.51927 284.5
[M+NH4]+ 788.56037 280.5
[M+K]+ 809.48971 269.9
[M+H-H2O]+ 753.52381 257.0
[M+HCOO]- 815.52475 280.7
[M+CH3COO]- 829.54040 314.4
[M+Na-2H]- 791.50122 320.8
[M]+ 770.52600 319.9
[M]- 770.52710 319.9
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.