CID 135511285

4-[(2e)-2-[(acetoxy-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl)methylene]hydrazino]benzoic acid

Structural Information

Molecular Formula
C45H53N3O14
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/NC5=CC=C(C=C5)C(=O)O)/C
InChI
InChI=1S/C45H53N3O14/c1-20-11-10-12-21(2)43(56)47-34-29(19-46-48-28-15-13-27(14-16-28)44(57)58)38(53)31-32(39(34)54)37(52)25(6)41-33(31)42(55)45(8,62-41)60-18-17-30(59-9)22(3)40(61-26(7)49)24(5)36(51)23(4)35(20)50/h10-20,22-24,30,35-36,40,48,50-54H,1-9H3,(H,47,56)(H,57,58)/b11-10+,18-17+,21-12-,46-19+/t20-,22+,23+,24+,30-,35-,36+,40+,45-/m0/s1
InChIKey
CGTQRSVNQPPLBX-NDOHQFDISA-N
Compound name
4-[(2E)-2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]methylidene]hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.3528 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.36008 277.6
[M+Na]+ 882.34202 284.0
[M-H]- 858.34552 275.0
[M+NH4]+ 877.38662 279.1
[M+K]+ 898.31596 271.1
[M+H-H2O]+ 842.35006 262.8
[M+HCOO]- 904.35100 280.1
[M+CH3COO]- 918.36665 282.5
[M+Na-2H]- 880.32747 285.1
[M]+ 859.35225 294.3
[M]- 859.35335 294.3
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.