CID 5277549

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-(cyclopropylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C41H66N6O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1CC1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C41H66N6O8/c1-3-28(2)37(40(53)45-31(38(43)51)25-30-23-24-30)47-36(50)22-18-13-11-9-7-5-4-6-8-10-12-17-21-35(49)44-32(27-34(42)48)39(52)46-33(41(54)55)26-29-19-15-14-16-20-29/h14-16,19-20,28,30-33,37H,3-13,17-18,21-27H2,1-2H3,(H2,42,48)(H2,43,51)(H,44,49)(H,45,53)(H,46,52)(H,47,50)(H,54,55)/t28?,31-,32-,33-,37-/m0/s1
InChIKey
NOGFQHSDCWPKDI-YTKANYJTSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.4942 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.50148 241.7
[M+Na]+ 793.48342 259.4
[M-H]- 769.48692 254.4
[M+NH4]+ 788.52802 253.2
[M+K]+ 809.45736 254.6
[M+H-H2O]+ 753.49146 243.5
[M+HCOO]- 815.49240 221.8
[M+CH3COO]- 829.50805 305.7
[M+Na-2H]- 791.46887 296.2
[M]+ 770.49365 235.5
[M]- 770.49475 235.5
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.