CID 6602317

118642-24-3

Structural Information

Molecular Formula
C81H127NO5S
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/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
InChI
InChI=1S/C81H127NO5S/c1-59(2)26-18-27-60(3)28-19-29-61(4)30-20-31-62(5)32-21-33-63(6)34-22-35-64(7)36-23-37-65(8)38-24-39-66(9)40-25-41-67(10)48-56-88-57-55-82-75(86)78(14)52-51-77(13)53-54-80(16)68(69(77)58-78)42-43-71-79(15)49-47-72(87-74(85)45-44-73(83)84)76(11,12)70(79)46-50-81(71,80)17/h26,28,30,32,34,36,38,40,42,44-45,48,69-72H,18-25,27,29,31,33,35,37,39,41,43,46-47,49-58H2,1-17H3,(H,82,86)(H,83,84)/b45-44+,60-28+,61-30+,62-32+,63-34+,64-36+,65-38+,66-40+,67-48+/t69-,70?,71?,72+,77-,78-,79+,80-,81-/m1/s1
InChIKey
XWKROONAQCQNRG-SWBALCTOSA-N
Compound name
(E)-4-[[(3S,6aR,6bS,8aS,11R,12aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]sulfanylethylcarbamoyl]-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

1225.9435 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1226.950776 356.9
[M+Na]+ 1248.932718 368.6
[M-H]- 1224.936224 358.2
[M+NH4]+ 1243.977323 375.7
[M+K]+ 1264.906658 379.3
[M+H-H2O]+ 1208.940760 361.4
[M+HCOO]- 1270.941701 349.9
[M+CH3COO]- 1284.957351 364.8
[M+Na-2H]- 1246.918166 340.3
[M]+ 1225.94295142 358.0
[M]- 1225.94404858 358.0
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.