CID 6450872

Nsc 267230

Structural Information

Molecular Formula
C38H48N2O12
SMILES
CC1/C=C\C=C(/C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)NC)\C
InChI
InChI=1S/C38H48N2O12/c1-16-12-11-13-17(2)37(48)40-28-27(39-9)32(45)24-25(33(28)46)31(44)21(6)35-26(24)36(47)38(8,52-35)50-15-14-23(49-10)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h11-16,18-20,23,29-30,34,39,42-44H,1-10H3,(H,40,48)/b12-11-,15-14-,17-13-
InChIKey
WCGYROKEDWMGAI-FXZGSCNBSA-N
Compound name
[(9Z,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(methylamino)-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.32074 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.32802 266.5
[M+Na]+ 747.30996 272.0
[M-H]- 723.31346 262.5
[M+NH4]+ 742.35456 267.1
[M+K]+ 763.28390 258.8
[M+H-H2O]+ 707.31800 252.7
[M+HCOO]- 769.31894 268.4
[M+CH3COO]- 783.33459 271.2
[M+Na-2H]- 745.29541 270.8
[M]+ 724.32019 277.1
[M]- 724.32129 277.1
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.