CID 473881

Ac-asn-lva-ile-amp

Structural Information

Molecular Formula
C30H50N6O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)C)O)C(C)C
InChI
InChI=1S/C30H50N6O6/c1-8-19(6)27(30(42)33-16-21-11-9-10-12-32-21)36-28(40)22(18(4)5)14-25(38)23(13-17(2)3)35-29(41)24(15-26(31)39)34-20(7)37/h9-12,17-19,22-25,27,38H,8,13-16H2,1-7H3,(H2,31,39)(H,33,42)(H,34,37)(H,35,41)(H,36,40)/t19-,22-,23-,24-,25-,27-/m0/s1
InChIKey
CAYCYBFONMSTNE-BSGMKUPESA-N
Compound name
(2S)-2-acetamido-N-[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3792 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.38648 223.7
[M+Na]+ 613.36842 242.9
[M-H]- 589.37192 239.8
[M+NH4]+ 608.41302 237.7
[M+K]+ 629.34236 236.9
[M+H-H2O]+ 573.37646 227.1
[M+HCOO]- 635.37740 202.7
[M+CH3COO]- 649.39305 276.2
[M+Na-2H]- 611.35387 218.9
[M]+ 590.37865 212.8
[M]- 590.37975 212.8
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.