CID 3079606

126145-76-4

Structural Information

Molecular Formula
C70H105N3O18
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)NC2CCCCC2)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8)(C)C(=O)NC9CCCCC9)C)C)C)C)C(=O)NC1CCCCC1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C70H105N3O18/c1-38(74)83-51-53(84-39(2)75)58(89-52-54(85-40(3)76)57(86-41(4)77)62(87-42(5)78)90-56(52)61(81)72-44-24-18-14-19-25-44)63(91-55(51)60(80)71-43-22-16-13-17-23-43)88-50-29-30-68(10)49(65(50,6)7)28-31-70(12)59(68)48(79)36-46-47-37-67(9,64(82)73-45-26-20-15-21-27-45)33-32-66(47,8)34-35-69(46,70)11/h36,43-45,47,49-59,62-63H,13-35,37H2,1-12H3,(H,71,80)(H,72,81)(H,73,82)
InChIKey
DETZTCMXJLATJH-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1275.7393 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1276.7466 395.1
[M+Na]+ 1298.7285 392.5
[M-H]- 1274.7320 395.5
[M+NH4]+ 1293.7731 394.2
[M+K]+ 1314.7025 380.0
[M+H-H2O]+ 1258.7366 378.1
[M+HCOO]- 1320.7375 392.7
[M+CH3COO]- 1334.7532 392.8
[M+Na-2H]- 1296.7140 421.5
[M]+ 1275.7388 408.2
[M]- 1275.7398 408.2
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.