CID 3079608

Brn 4289669

Structural Information

Molecular Formula
C64H93N3O21
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)N2CCOCC2)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8)(C)C(=O)N9CCOCC9)C)C)C)C)C(=O)N1CCOCC1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C64H93N3O21/c1-35(68)80-45-47(81-36(2)69)52(86-46-48(82-37(3)70)51(83-38(4)71)56(84-39(5)72)87-50(46)55(75)66-23-29-78-30-24-66)57(88-49(45)54(74)65-21-27-77-28-22-65)85-44-14-15-62(10)43(59(44,6)7)13-16-64(12)53(62)42(73)33-40-41-34-61(9,58(76)67-25-31-79-32-26-67)18-17-60(41,8)19-20-63(40,64)11/h33,41,43-53,56-57H,13-32,34H2,1-12H3
InChIKey
PYHZVCPVEQVHIJ-UHFFFAOYSA-N
Compound name
[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-11-(morpholine-4-carbonyl)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(morpholine-4-carbonyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(morpholine-4-carbonyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1239.6301 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.6374 345.8
[M+Na]+ 1262.6193 341.3
[M-H]- 1238.6228 343.1
[M+NH4]+ 1257.6639 343.9
[M+K]+ 1278.5933 326.9
[M+H-H2O]+ 1222.6274 336.6
[M+HCOO]- 1284.6283 343.6
[M+CH3COO]- 1298.6440 344.8
[M+Na-2H]- 1260.6048 365.7
[M]+ 1239.6296 355.8
[M]- 1239.6306 355.8
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.