CID 135480690

[pentahydroxy-methoxy-heptamethyl-[(e)-(8-methyl-3,4,6,7,9,9a-hexahydro-1h-pyrazino[1,2-a]pyrazin-2-yl)iminomethyl]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C46H63N5O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN6CCN(CC6C5)C)/C
InChI
InChI=1S/C46H63N5O12/c1-23-12-11-13-24(2)45(59)48-36-31(20-47-51-18-17-50-16-15-49(9)21-30(50)22-51)40(56)33-34(41(36)57)39(55)28(6)43-35(33)44(58)46(8,63-43)61-19-14-32(60-10)25(3)42(62-29(7)52)27(5)38(54)26(4)37(23)53/h11-14,19-20,23,25-27,30,32,37-38,42,53-57H,15-18,21-22H2,1-10H3,(H,48,59)/b12-11+,19-14+,24-13-,47-20+/t23-,25+,26+,27+,30?,32-,37-,38+,42+,46-/m0/s1
InChIKey
UGBCCTSVMXZWDL-AMBDHRDMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)iminomethyl]-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

0
References

0
Patents

877.4473 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.45458 291.1
[M+Na]+ 900.43652 296.1
[M-H]- 876.44002 283.3
[M+NH4]+ 895.48112 290.3
[M+K]+ 916.41046 281.4
[M+H-H2O]+ 860.44456 276.2
[M+HCOO]- 922.44550 291.1
[M+CH3COO]- 936.46115 293.2
[M+Na-2H]- 898.42197 289.9
[M]+ 877.44675 300.9
[M]- 877.44785 300.9
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.