CID 5480965

134458-78-9

Structural Information

Molecular Formula
C35H56N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CN)O)O)C(C)C
InChI
InChI=1S/C35H56N8O6/c1-5-22(4)30(35(49)39-19-24-13-9-10-14-38-24)43-34(48)29(21(2)3)32(46)31(45)26(15-23-11-7-6-8-12-23)42-33(47)27(41-28(44)17-36)16-25-18-37-20-40-25/h9-10,13-14,18,20-23,26-27,29-32,45-46H,5-8,11-12,15-17,19,36H2,1-4H3,(H,37,40)(H,39,49)(H,41,44)(H,42,47)(H,43,48)/t22-,26-,27-,29+,30-,31+,32+/m0/s1
InChIKey
UBSOHDSAEHUAAU-IMCABRTFSA-N
Compound name
(2R,3R,4R,5S)-5-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.4323 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.43958 254.7
[M+Na]+ 707.42152 255.0
[M-H]- 683.42502 253.8
[M+NH4]+ 702.46612 256.3
[M+K]+ 723.39546 250.9
[M+H-H2O]+ 667.42956 230.4
[M+HCOO]- 729.43050 257.1
[M+CH3COO]- 743.44615 284.8
[M+Na-2H]- 705.40697 278.6
[M]+ 684.43175 291.1
[M]- 684.43285 291.1
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.