CID 135413512

Cgp 29861

Structural Information

Molecular Formula
C48H66N4O12
SMILES
CCC1CCC2CN(CCN2C1)N=CC3=C4C(=C5C(=C3O)C6=C(C(=C5O)C)OC(C6=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(\C(=O)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C48H66N4O12/c1-11-31-15-16-32-23-52(19-18-51(32)22-31)49-21-33-38-43(58)36-35(42(33)57)37-45(29(7)41(36)56)64-48(9,46(37)59)62-20-17-34(61-10)26(4)44(63-30(8)53)28(6)40(55)27(5)39(54)24(2)13-12-14-25(3)47(60)50-38/h12-14,17,20-21,24,26-28,31-32,34,39-40,44,54-58H,11,15-16,18-19,22-23H2,1-10H3,(H,50,60)/b13-12+,20-17+,25-14-,49-21?
InChIKey
HFFXREQFJJLFHE-IYJOIJIYSA-N
Compound name
[(9E,19E,21Z)-26-[(7-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

4
References

0
Patents

890.4677 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.47498 295.4
[M+Na]+ 913.45692 300.7
[M-H]- 889.46042 288.8
[M+NH4]+ 908.50152 295.1
[M+K]+ 929.43086 286.6
[M+H-H2O]+ 873.46496 280.6
[M+HCOO]- 935.46590 295.8
[M+CH3COO]- 949.48155 297.8
[M+Na-2H]- 911.44237 296.2
[M]+ 890.46715 306.1
[M]- 890.46825 306.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe