CID 71301245

96236-56-5

Structural Information

Molecular Formula
C73H96N6O18
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)NC(=O)NCC3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)NC(=O)NCC9=CC=CC=C9)C)C)C)C)NC(=O)NCC1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C73H96N6O18/c1-41(80)89-54-56(91-43(3)82)62(78-66(87)75-39-47-24-18-14-19-25-47)97-64(58(54)93-45(5)84)95-59-55(90-42(2)81)57(92-44(4)83)61(77-65(86)74-38-46-22-16-13-17-23-46)96-63(59)94-53-29-30-71(10)52(68(53,6)7)28-31-73(12)60(71)51(85)36-49-50-37-70(9,34-32-69(50,8)33-35-72(49,73)11)79-67(88)76-40-48-26-20-15-21-27-48/h13-27,36,50,52-64H,28-35,37-40H2,1-12H3,(H2,74,77,86)(H2,75,78,87)(H2,76,79,88)/t50-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61-,62+,63+,64+,69+,70-,71-,72+,73+/m0/s1
InChIKey
CAHZGBZSMGRMQS-SEAJFRCWSA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(benzylcarbamoylamino)-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]-5-acetyloxy-6-(benzylcarbamoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(benzylcarbamoylamino)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1344.6781 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.6854 384.9
[M+Na]+ 1367.6673 385.6
[M-H]- 1343.6708 388.6
[M+NH4]+ 1362.7119 386.3
[M+K]+ 1383.6413 373.1
[M+H-H2O]+ 1327.6754 367.2
[M+HCOO]- 1389.6763 384.8
[M+CH3COO]- 1403.6920 384.8
[M+Na-2H]- 1365.6528 417.8
[M]+ 1344.6776 408.8
[M]- 1344.6786 408.8
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.