CID 83978

Brn 1677305

Structural Information

Molecular Formula
C45H77N3O15S
SMILES
CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)NS(=O)(=O)C4=CC=C(C=C4)NC(=O)C)C)O)(C)O
InChI
InChI=1S/C45H77N3O15S/c1-15-33-45(11,55)38(51)25(4)35(47-64(56,57)31-18-16-30(17-19-31)46-29(8)49)23(2)21-43(9,54)40(63-42-36(50)32(48(12)13)20-24(3)59-42)26(5)37(27(6)41(53)61-33)62-34-22-44(10,58-14)39(52)28(7)60-34/h16-19,23-28,32-40,42,47,50-52,54-55H,15,20-22H2,1-14H3,(H,46,49)
InChIKey
VFHRYYRWSKRFTO-UHFFFAOYSA-N
Compound name
N-[4-[[10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]sulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

931.50757 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.51485 292.0
[M+Na]+ 954.49679 298.5
[M-H]- 930.50029 292.2
[M+NH4]+ 949.54139 294.2
[M+K]+ 970.47073 279.5
[M+H-H2O]+ 914.50483 276.7
[M+HCOO]- 976.50577 294.9
[M+CH3COO]- 990.52142 297.5
[M+Na-2H]- 952.48224 325.8
[M]+ 931.50702 309.3
[M]- 931.50812 309.3
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