CID 54707371

U-35401

Structural Information

Molecular Formula
C35H46N2O11
SMILES
CCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)CO)OC(=O)N)O)C)OC2=O)O
InChI
InChI=1S/C35H46N2O11/c1-5-6-7-8-9-10-11-17-44-22-14-12-13-21(18-22)31(41)37-26-27(39)23-15-16-25(20(2)29(23)46-32(26)42)45-33-28(40)30(47-34(36)43)24(19-38)35(3,4)48-33/h12-16,18,24,28,30,33,38-40H,5-11,17,19H2,1-4H3,(H2,36,43)(H,37,41)/t24-,28-,30-,33-/m1/s1
InChIKey
QWMROHVYWSRZSC-PYYPLINWSA-N
Compound name
[(3R,4R,5R,6S)-5-hydroxy-3-(hydroxymethyl)-6-[4-hydroxy-8-methyl-3-[(3-nonoxybenzoyl)amino]-2-oxochromen-7-yl]oxy-2,2-dimethyloxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.3102 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.31748 265.0
[M+Na]+ 693.29942 265.8
[M-H]- 669.30292 271.0
[M+NH4]+ 688.34402 261.6
[M+K]+ 709.27336 267.8
[M+H-H2O]+ 653.30746 253.1
[M+HCOO]- 715.30840 273.0
[M+CH3COO]- 729.32405 280.0
[M+Na-2H]- 691.28487 280.3
[M]+ 670.30965 272.4
[M]- 670.31075 272.4
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.