CID 146683775

Minutissamide l

Structural Information

Molecular Formula
C59H100N12O16
SMILES
CCCC(=O)CCCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@@H](C)OC)CCC(=O)N)[C@@H](C)O)C(C)C)C(C)C)O
InChI
InChI=1S/C59H100N12O16/c1-12-23-37(73)25-21-19-17-15-14-16-18-20-24-34(7)47-50(77)57(84)67-45(32(3)4)54(81)63-38(13-2)52(79)66-46(33(5)6)55(82)69-48(35(8)72)56(83)64-39(27-28-42(60)74)51(78)62-31-44(76)65-49(36(9)87-11)59(86)70(10)41(30-43(61)75)58(85)71-29-22-26-40(71)53(80)68-47/h13,32-36,39-41,45-50,72,77H,12,14-31H2,1-11H3,(H2,60,74)(H2,61,75)(H,62,78)(H,63,81)(H,64,83)(H,65,76)(H,66,79)(H,67,84)(H,68,80)(H,69,82)/b38-13+/t34-,35+,36+,39-,40-,41-,45-,46-,47+,48-,49-,50+/m0/s1
InChIKey
OEHRGVTZXOKCIX-UTYYAIRYSA-N
Compound name
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-18,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1232.738 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1233.7453 335.1
[M+Na]+ 1255.7272 331.2
[M-H]- 1231.7307 323.2
[M+NH4]+ 1250.7718 328.3
[M+K]+ 1271.7012 308.8
[M+H-H2O]+ 1215.7353 300.8
[M+HCOO]- 1277.7362 327.6
[M+CH3COO]- 1291.7519 328.9
[M+Na-2H]- 1253.7127 335.8
[M]+ 1232.7375 333.1
[M]- 1232.7385 333.1
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.