CID 168010288

Desmamide b

Structural Information

Molecular Formula
C68H107N11O22
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)OC(=O)C)O)O)C(C)C)CCC(=O)N)C)O
InChI
InChI=1S/C68H107N11O22/c1-11-12-13-16-41(83)30-50-37(8)58(88)71-43(23-24-52(69)84)59(89)70-31-53(85)78-25-14-17-48(78)63(93)76-54(36(6)7)64(94)73-45(29-40-19-21-42(22-20-40)100-68-57(87)56(86)51(33-98-68)99-39(10)82)60(90)75-47(32-80)62(92)72-44(27-34(2)3)61(91)77-55(38(9)81)65(95)74-46(28-35(4)5)66(96)79-26-15-18-49(79)67(97)101-50/h19-22,34-38,41,43-51,54-57,68,80-81,83,86-87H,11-18,23-33H2,1-10H3,(H2,69,84)(H,70,89)(H,71,88)(H,72,92)(H,73,94)(H,74,95)(H,75,90)(H,76,93)(H,77,91)/t37?,38-,41?,43-,44+,45+,46+,47+,48+,49+,50?,51-,54+,55+,56+,57-,68-/m1/s1
InChIKey
HOBULLUHJKDCFY-YBOMPZLVSA-N
Compound name
[(3R,4R,5R,6R)-6-[4-[[(6R,13S,19S,22S,25S,28S,31S,34S,37S)-6-(3-amino-3-oxopropyl)-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-11-oxa-1,4,7,17,20,23,26,29,32,35-decazatricyclo[35.3.0.013,17]tetracontan-31-yl]methyl]phenoxy]-4,5-dihydroxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1429.7592 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1430.7665 325.0
[M+Na]+ 1452.7484 323.3
[M-H]- 1428.7519 316.8
[M+NH4]+ 1447.7930 320.4
[M+K]+ 1468.7224 306.3
[M+H-H2O]+ 1412.7565 296.2
[M+HCOO]- 1474.7574 319.8
[M+CH3COO]- 1488.7731 321.1
[M+Na-2H]- 1450.7339 328.9
[M]+ 1429.7587 324.3
[M]- 1429.7597 324.3
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.