CID 473885

Boc-ometyr-his-lpa-nh-ch2-ch(ch3)(oh)

Structural Information

Molecular Formula
C40H58N6O8
SMILES
CC(C)C[C@@H]([C@@H](CC1=CC=CC=C1)C[C@@H](C(=O)NCC(C)O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H58N6O8/c1-25(2)17-32(29(18-27-11-9-8-10-12-27)20-35(48)38(51)42-22-26(3)47)44-37(50)34(21-30-23-41-24-43-30)45-36(49)33(46-39(52)54-40(4,5)6)19-28-13-15-31(53-7)16-14-28/h8-16,23-26,29,32-35,47-48H,17-22H2,1-7H3,(H,41,43)(H,42,51)(H,44,50)(H,45,49)(H,46,52)/t26?,29-,32-,33-,34-,35-/m0/s1
InChIKey
WOXFAIKFMAAUPL-PXBWWYRJSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-benzyl-7-hydroxy-8-(2-hydroxypropylamino)-2-methyl-8-oxooctan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.43164 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.43892 261.7
[M+Na]+ 773.42086 265.3
[M-H]- 749.42436 264.4
[M+NH4]+ 768.46546 264.9
[M+K]+ 789.39480 257.1
[M+H-H2O]+ 733.42890 238.1
[M+HCOO]- 795.42984 265.7
[M+CH3COO]- 809.44549 292.7
[M+Na-2H]- 771.40631 286.3
[M]+ 750.43109 299.7
[M]- 750.43219 299.7
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.