CID 501736

Boc-(2s, 3s)-ahpba-(chexm)gly-ile-nh-ch2-c6h11

Structural Information

Molecular Formula
C41H66N6O8
SMILES
CC[C@@H](C)[C@@H](C(=O)NCC1CCCCC1)NC(=O)CN(CC2CCCCC2)C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C41H66N6O8/c1-6-27(2)35(38(52)43-24-29-18-12-8-13-19-29)46-34(49)26-47(25-30-20-14-9-15-21-30)39(53)36(50)31(22-28-16-10-7-11-17-28)44-37(51)32(23-33(42)48)45-40(54)55-41(3,4)5/h7,10-11,16-17,27,29-32,35-36,50H,6,8-9,12-15,18-26H2,1-5H3,(H2,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,49)/t27-,31+,32+,35+,36+/m1/s1
InChIKey
DWUOOQZYCFLFJM-NQBGNDJBSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[cyclohexylmethyl-[2-[[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.4942 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.50148 272.0
[M+Na]+ 793.48342 271.4
[M-H]- 769.48692 275.0
[M+NH4]+ 788.52802 274.3
[M+K]+ 809.45736 266.0
[M+H-H2O]+ 753.49146 248.3
[M+HCOO]- 815.49240 274.9
[M+CH3COO]- 829.50805 307.2
[M+Na-2H]- 791.46887 308.6
[M]+ 770.49365 308.3
[M]- 770.49475 308.3
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.