CID 176034

Brn 6029954

Structural Information

Molecular Formula
C32H41NO9
SMILES
CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6CC7=CC=CC=C7)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C32H41NO9/c1-18(2)29(38)24(41-23(35)21-12-9-15-33(21)16-20-10-7-6-8-11-20)30(39)25(4)17-28(37)26(29,5)32(30,40)31(42-28)22(34)19(3)13-14-27(25,31)36/h6-12,15,18-19,22,24,34,36-40H,13-14,16-17H2,1-5H3
InChIKey
PNCIZCMFUPZHTM-UHFFFAOYSA-N
Compound name
(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 1-benzylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.27814 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.28542 241.8
[M+Na]+ 606.26736 247.0
[M-H]- 582.27086 243.2
[M+NH4]+ 601.31196 244.4
[M+K]+ 622.24130 247.0
[M+H-H2O]+ 566.27540 211.5
[M+HCOO]- 628.27634 246.0
[M+CH3COO]- 642.29199 249.6
[M+Na-2H]- 604.25281 245.0
[M]+ 583.27759 249.2
[M]- 583.27869 249.2
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.