CID 71458331

Minutissamide e

Structural Information

Molecular Formula
C59H100N12O17
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)N[C@@H](C(=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)C)CCC(=O)N)[C@@H](C)O)[C@@H](C)O)C(C)C)O
InChI
InChI=1S/C59H100N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-36,39-41,44-49,72-73,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/b38-13+/t32-,33+,34+,35+,36+,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1
InChIKey
MUPONHUIXXXUHO-KLTDWDBASA-N
Compound name
3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-24-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

1
References

0
Patents

1248.7329 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1249.7402 335.6
[M+Na]+ 1271.7221 331.5
[M-H]- 1247.7256 324.0
[M+NH4]+ 1266.7667 328.8
[M+K]+ 1287.6961 309.6
[M+H-H2O]+ 1231.7302 301.8
[M+HCOO]- 1293.7311 328.1
[M+CH3COO]- 1307.7468 329.4
[M+Na-2H]- 1269.7076 336.8
[M]+ 1248.7324 332.3
[M]- 1248.7334 332.3
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.