CID 156010314

Ikoamide

Structural Information

Molecular Formula
C62H107N9O16
SMILES
CCC[C@H](C[C@@H](CC(=O)N(C)[C@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CCC(=O)N)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)OC)C(=O)OC)OC)OC
InChI
InChI=1S/C62H107N9O16/c1-20-23-43(85-17)33-44(86-18)34-51(75)70(14)53(38(8)21-2)57(78)65-46(35-72)55(76)64-45(30-36(4)5)58(79)68(12)48(31-37(6)7)56(77)66-52(40(10)73)60(81)71(15)54(39(9)22-3)61(82)67(11)47(28-29-50(63)74)59(80)69(13)49(62(83)87-19)32-41-24-26-42(84-16)27-25-41/h24-27,36-40,43-49,52-54,72-73H,20-23,28-35H2,1-19H3,(H2,63,74)(H,64,76)(H,65,78)(H,66,77)/t38-,39-,40+,43+,44-,45+,46+,47-,48-,49-,52-,53+,54-/m0/s1
InChIKey
FCHLMWAXQCNHTK-MXZYASFVSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(3S,5R)-3,5-dimethoxyoctanoyl]-methylamino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-5-oxopentanoyl]-methylamino]-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1233.7836 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.7909 363.8
[M+Na]+ 1256.7728 354.8
[M-H]- 1232.7763 377.4
[M+NH4]+ 1251.8174 365.4
[M+K]+ 1272.7468 345.1
[M+H-H2O]+ 1216.7809 338.4
[M+HCOO]- 1278.7818 363.5
[M+CH3COO]- 1292.7975 363.5
[M+Na-2H]- 1254.7583 409.6
[M]+ 1233.7831 404.7
[M]- 1233.7841 404.7
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.