CID 474846

(2s)-2-acetamido-n-[(1s,2s,3s,4s)-4-[[(2s)-2-acetamido-3-(1h-indol-3-yl)propanoyl]amino]-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-heptyl]-3-(1h-indol-3-yl)propanamide

Structural Information

Molecular Formula
C41H56N6O6
SMILES
CCC(C)[C@@H]([C@@H]([C@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C)O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C
InChI
InChI=1S/C41H56N6O6/c1-5-24(2)37(47-41(53)36(45-26(4)49)21-29-23-43-33-18-12-10-16-31(29)33)39(51)38(50)34(19-27-13-7-6-8-14-27)46-40(52)35(44-25(3)48)20-28-22-42-32-17-11-9-15-30(28)32/h9-12,15-18,22-24,27,34-39,42-43,50-51H,5-8,13-14,19-21H2,1-4H3,(H,44,48)(H,45,49)(H,46,52)(H,47,53)/t24?,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
BLCCZOJTVUBHPR-XFKOYKIGSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S,4S,5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-1-cyclohexyl-3,4-dihydroxy-6-methyloctan-2-yl]-3-(1H-indol-3-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.42615 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.43343 256.5
[M+Na]+ 751.41537 260.9
[M-H]- 727.41887 259.6
[M+NH4]+ 746.45997 260.7
[M+K]+ 767.38931 259.4
[M+H-H2O]+ 711.42341 233.6
[M+HCOO]- 773.42435 261.4
[M+CH3COO]- 787.44000 288.4
[M+Na-2H]- 749.40082 277.6
[M]+ 728.42560 298.6
[M]- 728.42670 298.6
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.