CID 9915861

Nb-506

Structural Information

Molecular Formula
C27H22N4O10
SMILES
C1=CC2=C(C(=C1)O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)O
InChI
InChI=1S/C27H22N4O10/c32-7-13-22(36)23(37)24(38)27(41-13)30-20-10(4-2-6-12(20)35)15-17-16(25(39)31(26(17)40)28-8-33)14-9-3-1-5-11(34)18(9)29-19(14)21(15)30/h1-6,8,13,22-24,27,29,32,34-38H,7H2,(H,28,33)/t13-,22-,23+,24-,27-/m1/s1
InChIKey
WHTCLLAVOBBKHK-ISCYQWKGSA-N
Compound name
N-[5,21-dihydroxy-12,14-dioxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-13-yl]formamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

87
Patents

562.1336 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.14088 227.7
[M+Na]+ 585.12282 234.9
[M-H]- 561.12632 223.2
[M+NH4]+ 580.16742 230.1
[M+K]+ 601.09676 237.5
[M+H-H2O]+ 545.13086 215.9
[M+HCOO]- 607.13180 231.9
[M+CH3COO]- 621.14745 235.9
[M+Na-2H]- 583.10827 228.9
[M]+ 562.13305 241.7
[M]- 562.13415 241.7
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

patents stripe