CID 88113

Brn 1677062

Structural Information

Molecular Formula
C43H73IN2O14S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)NS(=O)(=O)C4=CC=C(C=C4)I)C)O)(C)O
InChI
InChI=1S/C43H73IN2O14S/c1-14-31-43(10,52)36(48)24(4)33(45-61(53,54)29-17-15-28(44)16-18-29)22(2)20-41(8,51)38(60-40-34(47)30(46(11)12)19-23(3)56-40)25(5)35(26(6)39(50)58-31)59-32-21-42(9,55-13)37(49)27(7)57-32/h15-18,22-27,30-38,40,45,47-49,51-52H,14,19-21H2,1-13H3/t22-,23+,24+,25+,26-,27+,30-,31-,32+,33+,34+,35+,36-,37+,38-,40-,41-,42-,43-/m1/s1
InChIKey
ZRMKMCJWCZIQSC-CMAYOOJISA-N
Compound name
N-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-4-iodobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1000.3827 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.3900 291.1
[M+Na]+ 1023.3719 298.0
[M-H]- 999.37542 290.3
[M+NH4]+ 1018.4165 292.9
[M+K]+ 1039.3459 278.6
[M+H-H2O]+ 983.37996 276.7
[M+HCOO]- 1045.3809 293.6
[M+CH3COO]- 1059.3966 296.2
[M+Na-2H]- 1021.3574 320.5
[M]+ 1000.3822 303.9
[M]- 1000.3832 303.9
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

patents stripe