CID 6476517

(azepan-1-yl-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl) acetate

Structural Information

Molecular Formula
C44H58N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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)C5=C2NC(=N5)N6CCCCCC6)O)/C
InChI
InChI=1S/C44H58N4O11/c1-21-15-14-16-22(2)42(55)45-34-33-32(46-43(47-33)48-18-12-10-11-13-19-48)29-30(38(34)53)37(52)26(6)40-31(29)41(54)44(8,59-40)57-20-17-28(56-9)23(3)39(58-27(7)49)25(5)36(51)24(4)35(21)50/h14-17,20-21,23-25,28,35-36,39,50-53H,10-13,18-19H2,1-9H3,(H,45,55)(H,46,47)/b15-14+,20-17+,22-16-/t21-,23+,24+,25+,28-,35-,36+,39+,44-/m0/s1
InChIKey
WRRVXFAHZIWNCN-HEADWCDYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(azepan-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.4102 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.41748 263.3
[M+Na]+ 841.39942 264.5
[M-H]- 817.40292 254.7
[M+NH4]+ 836.44402 260.5
[M+K]+ 857.37336 242.8
[M+H-H2O]+ 801.40746 239.5
[M+HCOO]- 863.40840 261.7
[M+CH3COO]- 877.42405 264.9
[M+Na-2H]- 839.38487 263.3
[M]+ 818.40965 272.2
[M]- 818.41075 272.2
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.