CID 453501

Pp-asn-chns-pro-ile-val-nh2

Structural Information

Molecular Formula
C39H61N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C39H61N7O8/c1-5-24(4)33(38(53)44-32(23(2)3)35(41)50)45-37(52)29-17-12-20-46(29)39(54)34(49)27(21-26-15-10-7-11-16-26)43-36(51)28(22-30(40)47)42-31(48)19-18-25-13-8-6-9-14-25/h6,8-9,13-14,23-24,26-29,32-34,49H,5,7,10-12,15-22H2,1-4H3,(H2,40,47)(H2,41,50)(H,42,48)(H,43,51)(H,44,53)(H,45,52)/t24-,27-,28-,29-,32-,33-,34+/m0/s1
InChIKey
DBFXUYZGEVYYPF-UXGFMMNLSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

755.4582 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.46548 271.3
[M+Na]+ 778.44742 269.9
[M-H]- 754.45092 275.0
[M+NH4]+ 773.49202 273.7
[M+K]+ 794.42136 268.1
[M+H-H2O]+ 738.45546 247.4
[M+HCOO]- 800.45640 274.1
[M+CH3COO]- 814.47205 304.9
[M+Na-2H]- 776.43287 303.8
[M]+ 755.45765 310.0
[M]- 755.45875 310.0
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.