CID 3087160

113518-95-9

Structural Information

Molecular Formula
C32H23NO11
SMILES
CC(=O)OC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=O)C4=C(C3=O)C5=C(C6=C(CC7(N(C6=O)CCO7)C)C=C5C=C4)OC(=O)C)OC
InChI
InChI=1S/C32H23NO11/c1-13(34)42-21-10-18-19(11-20(21)40-4)44-30-25(26(18)36)28(38)24-17(27(30)37)6-5-15-9-16-12-32(3)33(7-8-41-32)31(39)23(16)29(22(15)24)43-14(2)35/h5-6,9-11H,7-8,12H2,1-4H3
InChIKey
AUYZJHJJWVWJJE-UHFFFAOYSA-N
Compound name
(3-acetyloxy-23-methoxy-10-methyl-5,18,27,29-tetraoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-24-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.12714 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.13442 232.4
[M+Na]+ 620.11636 241.4
[M-H]- 596.11986 241.2
[M+NH4]+ 615.16096 239.4
[M+K]+ 636.09030 242.4
[M+H-H2O]+ 580.12440 221.0
[M+HCOO]- 642.12534 238.3
[M+CH3COO]- 656.14099 239.1
[M+Na-2H]- 618.10181 233.5
[M]+ 597.12659 243.9
[M]- 597.12769 243.9
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.