CID 3001465

Schembl6454320

Structural Information

Molecular Formula
C42H52N6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=NC=C3)O)O)NC(=O)OCC4=CC=NC=C4
InChI
InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37+,38+/m0/s1
InChIKey
TZYOFBHYLHBTFK-AEKIIXOMSA-N
Compound name
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

768.38464 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39192 264.8
[M+Na]+ 791.37386 268.7
[M-H]- 767.37736 267.9
[M+NH4]+ 786.41846 268.4
[M+K]+ 807.34780 256.9
[M+H-H2O]+ 751.38190 240.0
[M+HCOO]- 813.38284 269.2
[M+CH3COO]- 827.39849 295.4
[M+Na-2H]- 789.35931 292.5
[M]+ 768.38409 309.6
[M]- 768.38519 309.6
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

patents stripe