CID 71587494

Eldew cl-202

Structural Information

Molecular Formula
C64H115NO5
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C64H115NO5/c1-9-12-15-18-21-23-25-28-31-37-60(66)65-59(42-43-61(67)69-49-52(35-29-26-20-17-14-11-3)36-30-27-24-22-19-16-13-10-2)62(68)70-54-44-46-63(7)53(48-54)38-39-55-57-41-40-56(51(6)34-32-33-50(4)5)64(57,8)47-45-58(55)63/h38,50-52,54-59H,9-37,39-49H2,1-8H3,(H,65,66)/t51-,52?,54+,55+,56-,57+,58+,59+,63+,64-/m1/s1
InChIKey
NMMPOVJVXNXRRN-IRUJCTRMSA-N
Compound name
1-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-(2-octyldodecyl) (2S)-2-(dodecanoylamino)pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

977.8775 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.88478 328.9
[M+Na]+ 1000.8667 339.7
[M-H]- 976.87022 320.9
[M+NH4]+ 995.91132 340.5
[M+K]+ 1016.8407 345.1
[M+H-H2O]+ 960.87476 333.3
[M+HCOO]- 1022.8757 330.2
[M+CH3COO]- 1036.8914 338.3
[M+Na-2H]- 998.85217 308.9
[M]+ 977.87695 328.5
[M]- 977.87805 328.5
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

patents stripe