CID 168010362

Desmamide a

Structural Information

Molecular Formula
C66H105N11O21
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@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C(C)C)CCC(=O)N)C)O
InChI
InChI=1S/C66H105N11O21/c1-10-11-12-15-39(80)29-49-36(8)56(86)69-41(22-23-50(67)82)57(87)68-30-51(83)76-24-13-16-46(76)61(91)74-52(35(6)7)62(92)71-43(28-38-18-20-40(21-19-38)97-66-55(85)54(84)48(81)32-96-66)58(88)73-45(31-78)60(90)70-42(26-33(2)3)59(89)75-53(37(9)79)63(93)72-44(27-34(4)5)64(94)77-25-14-17-47(77)65(95)98-49/h18-21,33-37,39,41-49,52-55,66,78-81,84-85H,10-17,22-32H2,1-9H3,(H2,67,82)(H,68,87)(H,69,86)(H,70,90)(H,71,92)(H,72,93)(H,73,88)(H,74,91)(H,75,89)/t36?,37-,39?,41-,42+,43+,44+,45+,46+,47+,48-,49?,52+,53+,54+,55-,66-/m1/s1
InChIKey
SGSWMZBFZBNBSH-ONBVFTLRSA-N
Compound name
3-[(6R,13S,19S,22S,25S,28S,31S,34S,37S)-22-[(1R)-1-hydroxyethyl]-10-(2-hydroxyheptyl)-28-(hydroxymethyl)-9-methyl-19,25-bis(2-methylpropyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-34-propan-2-yl-31-[[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl]-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

1387.7487 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1388.7560 319.4
[M+Na]+ 1410.7379 318.2
[M-H]- 1386.7414 310.2
[M+NH4]+ 1405.7825 314.8
[M+K]+ 1426.7119 301.9
[M+H-H2O]+ 1370.7460 290.8
[M+HCOO]- 1432.7469 314.3
[M+CH3COO]- 1446.7626 315.8
[M+Na-2H]- 1408.7234 322.6
[M]+ 1387.7482 318.3
[M]- 1387.7492 318.3
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.