CID 478366

(2s)-2-acetamido-n-[(1s,2s,3s,4s)-4-[[(2s)-2-[[(2s)-2-acetamido-3-(1h-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C43H56N6O7
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)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C)O)O)NC(=O)C
InChI
InChI=1S/C43H56N6O7/c1-25(2)37(46-28(6)51)42(55)47-34(21-29-15-9-7-10-16-29)39(52)40(53)35(22-30-17-11-8-12-18-30)48-43(56)38(26(3)4)49-41(54)36(45-27(5)50)23-31-24-44-33-20-14-13-19-32(31)33/h7-20,24-26,34-40,44,52-53H,21-23H2,1-6H3,(H,45,50)(H,46,51)(H,47,55)(H,48,56)(H,49,54)/t34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
UGAYHVXRWCJDKX-OAKHNGAUSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.421 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.42828 269.0
[M+Na]+ 791.41022 272.9
[M-H]- 767.41372 275.8
[M+NH4]+ 786.45482 274.2
[M+K]+ 807.38416 267.2
[M+H-H2O]+ 751.41826 245.4
[M+HCOO]- 813.41920 274.7
[M+CH3COO]- 827.43485 301.2
[M+Na-2H]- 789.39567 299.7
[M]+ 768.42045 319.9
[M]- 768.42155 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.