CID 473887

Poa-his-lva-ile-nh-ch2-ch(ch3)(oh)

Structural Information

Molecular Formula
C35H56N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)COC2=CC=CC=C2)O)C(C)C
InChI
InChI=1S/C35H56N6O7/c1-8-23(6)32(35(47)37-17-24(7)42)41-33(45)27(22(4)5)16-30(43)28(14-21(2)3)40-34(46)29(15-25-18-36-20-38-25)39-31(44)19-48-26-12-10-9-11-13-26/h9-13,18,20-24,27-30,32,42-43H,8,14-17,19H2,1-7H3,(H,36,38)(H,37,47)(H,39,44)(H,40,46)(H,41,45)/t23-,24?,27-,28-,29-,30-,32-/m0/s1
InChIKey
HKGDIBPYKYATSD-BODDWISMSA-N
Compound name
(2S,4S,5S)-4-hydroxy-N-[(2S,3S)-1-(2-hydroxypropylamino)-3-methyl-1-oxopentan-2-yl]-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.421 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.42828 254.3
[M+Na]+ 695.41022 255.9
[M-H]- 671.41372 251.3
[M+NH4]+ 690.45482 251.3
[M+K]+ 711.38416 249.4
[M+H-H2O]+ 655.41826 251.5
[M+HCOO]- 717.41920 218.4
[M+CH3COO]- 731.43485 281.9
[M+Na-2H]- 693.39567 279.7
[M]+ 672.42045 292.9
[M]- 672.42155 292.9
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.