CID 469011

N-c6h13co-val-phe-psi [ch(o)ch2]-diq-nh-tbu deriv.

Structural Information

Molecular Formula
C36H60N4O4
SMILES
CCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H60N4O4/c1-7-8-9-13-20-32(42)38-33(25(2)3)35(44)37-29(21-26-16-11-10-12-17-26)31(41)24-40-23-28-19-15-14-18-27(28)22-30(40)34(43)39-36(4,5)6/h10-12,16-17,25,27-31,33,41H,7-9,13-15,18-24H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t27-,28+,29-,30-,31+,33-/m0/s1
InChIKey
DUTCXSHILPDZPT-JJZWAMKESA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(heptanoylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.4615 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.46878 251.9
[M+Na]+ 635.45072 242.7
[M-H]- 611.45422 251.3
[M+NH4]+ 630.49532 250.7
[M+K]+ 651.42466 240.9
[M+H-H2O]+ 595.45876 242.2
[M+HCOO]- 657.45970 254.4
[M+CH3COO]- 671.47535 274.3
[M+Na-2H]- 633.43617 242.1
[M]+ 612.46095 246.3
[M]- 612.46205 246.3
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.