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

literature stripe

Patent stripe

patents stripe