CID 6602318

118642-25-4

Structural Information

Molecular Formula
C86H135NO5S
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(=CCC4[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/C86H135NO5S/c1-63(2)28-19-29-64(3)30-20-31-65(4)32-21-33-66(5)34-22-35-67(6)36-23-37-68(7)38-24-39-69(8)40-25-41-70(9)42-26-43-71(10)44-27-45-72(11)52-60-93-61-59-87-80(91)83(15)56-55-82(14)57-58-85(17)73(74(82)62-83)46-47-76-84(16)53-51-77(92-79(90)49-48-78(88)89)81(12,13)75(84)50-54-86(76,85)18/h28,30,32,34,36,38,40,42,44,46,48-49,52,74-77H,19-27,29,31,33,35,37,39,41,43,45,47,50-51,53-62H2,1-18H3,(H,87,91)(H,88,89)/b49-48+,64-30+,65-32+,66-34+,67-36+,68-38+,69-40+,70-42+,71-44+,72-52+/t74-,75?,76?,77+,82-,83-,84+,85-,86-/m1/s1
InChIKey
VRHIXQFKJBOPPL-QVCFYNNRSA-N
Compound name
(E)-4-[[(3S,6aR,6bS,8aS,11R,12aS,14bR)-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-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1294.0061 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1295.013376 364.1
[M+Na]+ 1316.995318 376.2
[M-H]- 1292.998824 366.0
[M+NH4]+ 1312.039923 384.6
[M+K]+ 1332.969258 388.6
[M+H-H2O]+ 1277.003360 369.0
[M+HCOO]- 1339.004301 354.3
[M+CH3COO]- 1353.019951 373.6
[M+Na-2H]- 1314.980766 347.6
[M]+ 1294.00555142 366.6
[M]- 1294.00664858 366.6
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.