CID 6602316

118642-23-2

Structural Information

Molecular Formula
C56H87NO5S
SMILES
CC(=CCC/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
InChI
InChI=1S/C56H87NO5S/c1-39(2)16-13-17-40(3)18-14-19-41(4)20-15-21-42(5)28-36-63-37-35-57-50(61)53(9)32-31-52(8)33-34-55(11)43(44(52)38-53)22-23-46-54(10)29-27-47(62-49(60)25-24-48(58)59)51(6,7)45(54)26-30-56(46,55)12/h16,18,20,22,24-25,28,44-47H,13-15,17,19,21,23,26-27,29-38H2,1-12H3,(H,57,61)(H,58,59)/b25-24+,40-18+,41-20+,42-28+/t44-,45?,46?,47+,52-,53-,54+,55-,56-/m1/s1
InChIKey
MOTYSZOKKBUSGK-CNHIVVQJSA-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)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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

885.6305 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.63778 286.3
[M+Na]+ 908.61972 277.6
[M-H]- 884.62322 278.7
[M+NH4]+ 903.66432 290.2
[M+K]+ 924.59366 273.3
[M+H-H2O]+ 868.62776 280.6
[M+HCOO]- 930.62870 268.5
[M+CH3COO]- 944.64435 312.9
[M+Na-2H]- 906.60517 278.2
[M]+ 885.62995 284.9
[M]- 885.63105 284.9
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.