CID 3010493

(2s)-n-[12-[[(1s,2r)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-12-oxo-dodecyl]-2-[[(2s)-2-amino-3-phenyl-propanoyl]amino]butanediamide

Structural Information

Molecular Formula
C40H61N7O6
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C40H61N7O6/c1-3-28(2)36(40(53)45-32(37(43)50)26-30-21-15-12-16-22-30)47-35(49)23-17-9-7-5-4-6-8-10-18-24-44-39(52)33(27-34(42)48)46-38(51)31(41)25-29-19-13-11-14-20-29/h11-16,19-22,28,31-33,36H,3-10,17-18,23-27,41H2,1-2H3,(H2,42,48)(H2,43,50)(H,44,52)(H,45,53)(H,46,51)(H,47,49)/t28-,31+,32+,33+,36+/m1/s1
InChIKey
KAYJDZCJVYXRFE-HHLCWBSBSA-N
Compound name
(2S)-N-[12-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

735.4683 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.47558 272.6
[M+Na]+ 758.45752 274.3
[M-H]- 734.46102 253.3
[M+NH4]+ 753.50212 247.4
[M+K]+ 774.43146 269.3
[M+H-H2O]+ 718.46556 250.7
[M+HCOO]- 780.46650 220.8
[M+CH3COO]- 794.48215 306.1
[M+Na-2H]- 756.44297 309.8
[M]+ 735.46775 315.3
[M]- 735.46885 315.3
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.