CID 6476503

9,4-(epoxy[1,11,13]pentadecatrienoimino)-3h-furo[2',3':7,8]naphtho[1,2-d]imidazole-10,26(9h)-dione, 16-(acetyloxy)-2-(dimethylamino)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C40H52N4O11
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)N(C)C)O)/C
InChI
InChI=1S/C40H52N4O11/c1-17-13-12-14-18(2)38(51)41-30-29-28(42-39(43-29)44(9)10)25-26(34(30)49)33(48)22(6)36-27(25)37(50)40(8,55-36)53-16-15-24(52-11)19(3)35(54-23(7)45)21(5)32(47)20(4)31(17)46/h12-17,19-21,24,31-32,35,46-49H,1-11H3,(H,41,51)(H,42,43)/b13-12+,16-15+,18-14-/t17-,19+,20+,21+,24-,31-,32+,35+,40-/m0/s1
InChIKey
POKCTTJGZPYKIL-ZOPGJHKOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(dimethylamino)-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

764.3633 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.37058 266.0
[M+Na]+ 787.35252 273.7
[M-H]- 763.35602 262.9
[M+NH4]+ 782.39712 267.7
[M+K]+ 803.32646 260.4
[M+H-H2O]+ 747.36056 247.1
[M+HCOO]- 809.36150 268.8
[M+CH3COO]- 823.37715 271.9
[M+Na-2H]- 785.33797 273.5
[M]+ 764.36275 283.6
[M]- 764.36385 283.6
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.