CID 135459670

[[(e)-carbamimidoylazo]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C38H49N5O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)N=NC(=N)N)/C
InChI
InChI=1S/C38H49N5O11/c1-16-11-10-12-17(2)36(50)41-24-15-23(42-43-37(39)40)26-27(32(24)48)31(47)21(6)34-28(26)35(49)38(8,54-34)52-14-13-25(51-9)18(3)33(53-22(7)44)20(5)30(46)19(4)29(16)45/h10-16,18-20,25,29-30,33,45-48H,1-9H3,(H3,39,40)(H,41,50)/b11-10+,14-13+,17-12-,43-42?/t16-,18+,19+,20+,25-,29-,30+,33+,38-/m0/s1
InChIKey
KWEKNRPFHAEPPU-SXJSWHDZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(carbamimidoyldiazenyl)-2,15,17,29-tetrahydroxy-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

1
References

0
Patents

751.34283 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.35011 262.8
[M+Na]+ 774.33205 267.7
[M-H]- 750.33555 258.9
[M+NH4]+ 769.37665 263.8
[M+K]+ 790.30599 257.6
[M+H-H2O]+ 734.34009 248.2
[M+HCOO]- 796.34103 265.0
[M+CH3COO]- 810.35668 267.8
[M+Na-2H]- 772.31750 272.6
[M]+ 751.34228 279.4
[M]- 751.34338 279.4
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

No patent data available for this compound.