CID 449338

Lp 149

Structural Information

Molecular Formula
C46H58N6O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)C
InChI
InChI=1S/C46H58N6O9/c1-26(2)22-36(50-46(61)42(27(3)4)52-45(60)38(48-28(5)53)24-32-17-11-15-30-13-7-9-19-34(30)32)39(54)25-40(55)49-35(20-21-41(56)57)44(59)51-37(43(47)58)23-31-16-10-14-29-12-6-8-18-33(29)31/h6-19,26-27,35-39,42,54H,20-25H2,1-5H3,(H2,47,58)(H,48,53)(H,49,55)(H,50,61)(H,51,59)(H,52,60)(H,56,57)/t35-,36-,37-,38-,39-,42-/m0/s1
InChIKey
CFJSRALSOWEJGV-WAGJPQHASA-N
Compound name
(4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

838.4265 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43378 281.8
[M+Na]+ 861.41572 283.6
[M-H]- 837.41922 289.3
[M+NH4]+ 856.46032 286.6
[M+K]+ 877.38966 276.5
[M+H-H2O]+ 821.42376 259.1
[M+HCOO]- 883.42470 286.8
[M+CH3COO]- 897.44035 289.3
[M+Na-2H]- 859.40117 319.5
[M]+ 838.42595 332.8
[M]- 838.42705 332.8
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.