CID 71301253

96236-62-3

Structural Information

Molecular Formula
C70H108N6O24S3
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)NC(CCSC)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C(=O)C=C6[C@]5(CC[C@@]7([C@H]6C[C@@](CC7)(C)NC(=O)NC(CCSC)C(=O)OC)C)C)C)C)NC(=O)NC(CCSC)C(=O)OC)OC(=O)C
InChI
InChI=1S/C70H108N6O24S3/c1-35(77)92-48-50(94-37(3)79)56(75-63(87)72-43(22-31-102-17)58(84)90-14)100-61(52(48)96-39(5)81)98-53-49(93-36(2)78)51(95-38(4)80)55(74-62(86)71-42(21-30-101-16)57(83)89-13)99-60(53)97-47-20-24-68(10)46(65(47,6)7)19-25-70(12)54(68)45(82)33-40-41-34-67(9,28-26-66(41,8)27-29-69(40,70)11)76-64(88)73-44(23-32-103-18)59(85)91-15/h33,41-44,46-56,60-61H,19-32,34H2,1-18H3,(H2,71,74,86)(H2,72,75,87)(H2,73,76,88)/t41-,42?,43?,44?,46-,47-,48-,49-,50-,51-,52+,53+,54+,55-,56+,60+,61+,66+,67-,68-,69+,70+/m0/s1
InChIKey
MOXLQXGRVCACJP-SVAADMLUSA-N
Compound name
methyl 2-[[(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[(1-methoxy-4-methylsulfanyl-1-oxobutan-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-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoylamino]oxan-2-yl]oxyoxan-2-yl]carbamoylamino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1512.6577 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1513.6650 347.1
[M+Na]+ 1535.6469 346.1
[M-H]- 1511.6504 354.6
[M+NH4]+ 1530.6915 349.5
[M+K]+ 1551.6209 333.4
[M+H-H2O]+ 1495.6550 335.8
[M+HCOO]- 1557.6559 348.6
[M+CH3COO]- 1571.6716 349.3
[M+Na-2H]- 1533.6324 388.5
[M]+ 1512.6572 371.9
[M]- 1512.6582 371.9
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.