CID 133065603

Nx-quinomycin a

Structural Information

Molecular Formula
C52H65N11O12S2
SMILES
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=CC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
InChI
InChI=1S/C52H65N11O12S2/c1-26(2)39-50(72)75-24-37(59-43(65)35-22-54-33-18-14-15-19-34(33)57-35)45(67)56-29(6)47(69)63(10)41-49(71)62(9)40(27(3)4)51(73)74-23-36(58-42(64)31-20-30-16-12-13-17-32(30)53-21-31)44(66)55-28(5)46(68)60(7)38(48(70)61(39)8)25-77-52(41)76-11/h12-22,26-29,36-41,52H,23-25H2,1-11H3,(H,55,66)(H,56,67)(H,58,64)(H,59,65)
InChIKey
RDYXVGNRDVABNB-UHFFFAOYSA-N
Compound name
N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1099.4255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1100.432776 306.3
[M+Na]+ 1122.414718 314.2
[M-H]- 1098.418224 296.6
[M+NH4]+ 1117.459323 305.2
[M+K]+ 1138.388658 281.8
[M+H-H2O]+ 1082.422760 279.9
[M+HCOO]- 1144.423701 305.3
[M+CH3COO]- 1158.439351 307.2
[M+Na-2H]- 1120.400166 310.0
[M]+ 1099.42495142 332.1
[M]- 1099.42604858 332.1
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.