CID 484671

Chembl2371652

Structural Information

Molecular Formula
C60H96N8O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O
InChI
InChI=1S/C60H96N8O16/c1-31(2)27-43(53(73)65-47(33(5)6)55(75)67-49(35(9)10)59(79)81-15)61-57(77)51(37(13)69)63-45(71)19-17-25-83-41-23-21-39-22-24-42(30-40(39)29-41)84-26-18-20-46(72)64-52(38(14)70)58(78)62-44(28-32(3)4)54(74)66-48(34(7)8)56(76)68-50(36(11)12)60(80)82-16/h21-24,29-38,43-44,47-52,69-70H,17-20,25-28H2,1-16H3,(H,61,77)(H,62,78)(H,63,71)(H,64,72)(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t37-,38-,43+,44+,47+,48+,49+,50+,51+,52+/m1/s1
InChIKey
AOKKLFYBMYGIFF-ATPMJKPXSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1184.6945 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1185.7018 349.3
[M+Na]+ 1207.6837 341.1
[M-H]- 1183.6872 361.3
[M+NH4]+ 1202.7283 350.8
[M+K]+ 1223.6577 333.6
[M+H-H2O]+ 1167.6918 323.5
[M+HCOO]- 1229.6927 349.3
[M+CH3COO]- 1243.7084 349.9
[M+Na-2H]- 1205.6692 393.6
[M]+ 1184.6940 388.1
[M]- 1184.6950 388.1
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.