CID 168010266

Desmamide c

Structural Information

Molecular Formula
C61H97N11O17
SMILES
CCCCCC(CC1C(C(=O)N[C@@H](C(=O)NCC(=O)N2CCC[C@H]2C(=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)N3CCC[C@H]3C(=O)O1)CC(C)C)[C@@H](C)O)CC(C)C)CO)CC4=CC=C(C=C4)O)C(C)C)CCC(=O)N)C)O
InChI
InChI=1S/C61H97N11O17/c1-10-11-12-15-39(76)29-47-35(8)52(79)64-40(22-23-48(62)77)53(80)63-30-49(78)71-24-13-16-45(71)57(84)69-50(34(6)7)58(85)66-42(28-37-18-20-38(75)21-19-37)54(81)68-44(31-73)56(83)65-41(26-32(2)3)55(82)70-51(36(9)74)59(86)67-43(27-33(4)5)60(87)72-25-14-17-46(72)61(88)89-47/h18-21,32-36,39-47,50-51,73-76H,10-17,22-31H2,1-9H3,(H2,62,77)(H,63,80)(H,64,79)(H,65,83)(H,66,85)(H,67,86)(H,68,81)(H,69,84)(H,70,82)/t35?,36-,39?,40-,41+,42+,43+,44+,45+,46+,47?,50+,51+/m1/s1
InChIKey
DULVYLSIPPATMK-VHNJGLBFSA-N
Compound name
3-[(6R,13S,19S,22S,25S,28S,31S,34S,37S)-22-[(1R)-1-hydroxyethyl]-10-(2-hydroxyheptyl)-28-(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-9-methyl-19,25-bis(2-methylpropyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-34-propan-2-yl-11-oxa-1,4,7,17,20,23,26,29,32,35-decazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1255.7064 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1256.7137 315.5
[M+Na]+ 1278.6956 314.7
[M-H]- 1254.6991 304.5
[M+NH4]+ 1273.7402 310.4
[M+K]+ 1294.6696 296.3
[M+H-H2O]+ 1238.7037 283.4
[M+HCOO]- 1300.7046 310.1
[M+CH3COO]- 1314.7203 311.8
[M+Na-2H]- 1276.6811 313.9
[M]+ 1255.7059 316.4
[M]- 1255.7069 316.4
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.