CID 6602319

118642-30-1

Structural Information

Molecular Formula
C86H133NO6S
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CSCCNC(=O)[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C(=O)O)C)C)[C@H]2C1)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C86H133NO6S/c1-62(2)28-19-29-63(3)30-20-31-64(4)32-21-33-65(5)34-22-35-66(6)36-23-37-67(7)38-24-39-68(8)40-25-41-69(9)42-26-43-70(10)44-27-45-71(11)50-58-94-59-57-87-80(92)83(15)54-53-82(14)55-56-85(17)72(73(82)61-83)60-74(88)79-84(16)51-49-76(93-78(91)47-46-77(89)90)81(12,13)75(84)48-52-86(79,85)18/h28,30,32,34,36,38,40,42,44,46-47,50,60,73,75-76,79H,19-27,29,31,33,35,37,39,41,43,45,48-49,51-59,61H2,1-18H3,(H,87,92)(H,89,90)/b47-46+,63-30+,64-32+,65-34+,66-36+,67-38+,68-40+,69-42+,70-44+,71-50+/t73-,75?,76+,79?,82-,83-,84+,85-,86-/m1/s1
InChIKey
YQOADDASFUWWKJ-BCUYROTNSA-N
Compound name
(E)-4-[[(3S,6aR,6bS,8aS,11R,12aS,14bS)-11-[2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]sulfanylethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1307.9854 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1308.9927 366.2
[M+Na]+ 1330.9746 378.0
[M-H]- 1306.9781 369.4
[M+NH4]+ 1326.0192 387.7
[M+K]+ 1346.9486 390.4
[M+H-H2O]+ 1290.9827 371.0
[M+HCOO]- 1352.9836 356.8
[M+CH3COO]- 1366.9993 375.9
[M+Na-2H]- 1328.9601 364.8
[M]+ 1307.9849 369.4
[M]- 1307.9859 369.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.