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]+ 1308.992676 366.2
[M+Na]+ 1330.974618 378.0
[M-H]- 1306.978124 369.4
[M+NH4]+ 1326.019223 387.7
[M+K]+ 1346.948558 390.4
[M+H-H2O]+ 1290.982660 371.0
[M+HCOO]- 1352.983601 356.8
[M+CH3COO]- 1366.999251 375.9
[M+Na-2H]- 1328.960066 364.8
[M]+ 1307.98485142 369.4
[M]- 1307.98594858 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.