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]+ 1100.4328 306.3
[M+Na]+ 1122.4147 314.2
[M-H]- 1098.4182 296.6
[M+NH4]+ 1117.4593 305.2
[M+K]+ 1138.3887 281.8
[M+H-H2O]+ 1082.4228 279.9
[M+HCOO]- 1144.4237 305.3
[M+CH3COO]- 1158.4394 307.2
[M+Na-2H]- 1120.4002 310.0
[M]+ 1099.4250 332.1
[M]- 1099.4260 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.