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]+ 1226.9508 356.9
[M+Na]+ 1248.9327 368.6
[M-H]- 1224.9362 358.2
[M+NH4]+ 1243.9773 375.7
[M+K]+ 1264.9067 379.3
[M+H-H2O]+ 1208.9408 361.4
[M+HCOO]- 1270.9417 349.9
[M+CH3COO]- 1284.9574 364.8
[M+Na-2H]- 1246.9182 340.3
[M]+ 1225.9430 358.0
[M]- 1225.9440 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.