CID 471368

Ac-nal-val-sta-leu-phe-nh2

Structural Information

Molecular Formula
C43H60N6O7
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](C(C)C)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C43H60N6O7/c1-25(2)20-33(37(51)24-38(52)46-35(21-26(3)4)41(54)48-34(40(44)53)22-29-14-9-8-10-15-29)47-43(56)39(27(5)6)49-42(55)36(45-28(7)50)23-31-18-13-17-30-16-11-12-19-32(30)31/h8-19,25-27,33-37,39,51H,20-24H2,1-7H3,(H2,44,53)(H,45,50)(H,46,52)(H,47,56)(H,48,54)(H,49,55)/t33-,34-,35-,36-,37-,39-/m0/s1
InChIKey
OAOAKTLVWGAXEK-GVLRDWILSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.45233 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.45961 276.6
[M+Na]+ 795.44155 278.5
[M-H]- 771.44505 283.6
[M+NH4]+ 790.48615 281.3
[M+K]+ 811.41549 270.9
[M+H-H2O]+ 755.44959 254.1
[M+HCOO]- 817.45053 281.7
[M+CH3COO]- 831.46618 311.4
[M+Na-2H]- 793.42700 315.1
[M]+ 772.45178 327.4
[M]- 772.45288 327.4
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.