CID 459882

(ac-val-bzltyr-psi(choh)2

Structural Information

Molecular Formula
C46H58N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=C(C=C3)OCC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)C)O)O)NC(=O)C
InChI
InChI=1S/C46H58N4O8/c1-29(2)41(47-31(5)51)45(55)49-39(25-33-17-21-37(22-18-33)57-27-35-13-9-7-10-14-35)43(53)44(54)40(50-46(56)42(30(3)4)48-32(6)52)26-34-19-23-38(24-20-34)58-28-36-15-11-8-12-16-36/h7-24,29-30,39-44,53-54H,25-28H2,1-6H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)/t39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
BHILNEINJAFWFO-FEHIJEOVSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3R,4R,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-bis(4-phenylmethoxyphenyl)hexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.4255 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.43278 278.0
[M+Na]+ 817.41472 283.5
[M-H]- 793.41822 285.0
[M+NH4]+ 812.45932 283.3
[M+K]+ 833.38866 272.4
[M+H-H2O]+ 777.42276 254.5
[M+HCOO]- 839.42370 283.8
[M+CH3COO]- 853.43935 305.0
[M+Na-2H]- 815.40017 312.0
[M]+ 794.42495 326.2
[M]- 794.42605 326.2
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.