CID 471372

Ac-nal-asn-sta-leu-phe-nh2

Structural Information

Molecular Formula
C42H57N7O8
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C42H57N7O8/c1-24(2)18-31(36(51)23-38(53)46-33(19-25(3)4)40(55)48-32(39(44)54)20-27-12-7-6-8-13-27)47-42(57)35(22-37(43)52)49-41(56)34(45-26(5)50)21-29-16-11-15-28-14-9-10-17-30(28)29/h6-17,24-25,31-36,51H,18-23H2,1-5H3,(H2,43,52)(H2,44,54)(H,45,50)(H,46,53)(H,47,57)(H,48,55)(H,49,56)/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
ZINFZJSUOBMKBC-NGTAMTFRSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.4269 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.43418 277.8
[M+Na]+ 810.41612 278.2
[M-H]- 786.41962 284.2
[M+NH4]+ 805.46072 281.9
[M+K]+ 826.39006 272.7
[M+H-H2O]+ 770.42416 254.9
[M+HCOO]- 832.42510 282.1
[M+CH3COO]- 846.44075 315.3
[M+Na-2H]- 808.40157 317.2
[M]+ 787.42635 326.8
[M]- 787.42745 326.8
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.