CID 5382549

4075-42-7

Structural Information

Molecular Formula
C42H56N2O12
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)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)O)CN5CCCC5)\C
InChI
InChI=1S/C42H56N2O12/c1-20-13-12-14-21(2)41(52)43-32-27(19-44-16-10-11-17-44)36(49)29-30(37(32)50)35(48)25(6)39-31(29)40(51)42(8,56-39)54-18-15-28(53-9)22(3)38(55-26(7)45)24(5)34(47)23(4)33(20)46/h12-15,18,20,22-24,28,33-34,38,46-50H,10-11,16-17,19H2,1-9H3,(H,43,52)/b13-12+,18-15+,21-14+
InChIKey
CRQRORLRKWVTQE-ZEXIPVOASA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(pyrrolidin-1-ylmethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.3833 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.39058 276.9
[M+Na]+ 803.37252 283.2
[M-H]- 779.37602 272.7
[M+NH4]+ 798.41712 277.5
[M+K]+ 819.34646 271.6
[M+H-H2O]+ 763.38056 261.9
[M+HCOO]- 825.38150 278.5
[M+CH3COO]- 839.39715 281.0
[M+Na-2H]- 801.35797 275.3
[M]+ 780.38275 286.4
[M]- 780.38385 286.4
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.