CID 71301251

96236-61-2

Structural Information

Molecular Formula
C64H96N6O24
SMILES
C[C@@H](C(=O)OC)NC(=O)N[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C(=O)C=C5[C@]4(CC[C@@]6([C@H]5C[C@@](CC6)(C)NC(=O)N[C@@H](C)C(=O)OC)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)NC(=O)N[C@@H](C)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C64H96N6O24/c1-29(51(77)83-16)65-56(80)68-49-45(89-35(7)74)43(87-33(5)72)47(92-55-46(90-36(8)75)42(86-32(4)71)44(88-34(6)73)50(94-55)69-57(81)66-30(2)52(78)84-17)54(93-49)91-41-20-21-62(13)40(59(41,9)10)19-22-64(15)48(62)39(76)27-37-38-28-61(12,70-58(82)67-31(3)53(79)85-18)25-23-60(38,11)24-26-63(37,64)14/h27,29-31,38,40-50,54-55H,19-26,28H2,1-18H3,(H2,65,68,80)(H2,66,69,81)(H2,67,70,82)/t29-,30-,31-,38-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50+,54+,55+,60+,61-,62-,63+,64+/m0/s1
InChIKey
KFVREFPNQODUCK-OJSNWLMTSA-N
Compound name
methyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoylamino]-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]-3,4-diacetyloxy-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoylamino]oxan-2-yl]oxyoxan-2-yl]carbamoylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1332.6476 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1333.6549 351.0
[M+Na]+ 1355.6368 351.8
[M+NH4]+ 1350.6814 355.3
[M+K]+ 1371.6108 353.0
[M-H]- 1331.6403 351.1
[M+Na-2H]- 1353.6223 378.2
[M]+ 1332.6471 354.9
[M]- 1332.6481 354.9
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.