CID 12800558

Neoviridogrisein

Structural Information

Molecular Formula
C45H64N8O10
SMILES
CCC1C(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)N1)C(C)C(C)C)C)C)CC(C)C)NC(=O)C3=C(C=CC=N3)O)C)C4=CC=CC=C4)C
InChI
InChI=1S/C45H64N8O10/c1-11-30-42(59)52(10)38(29-17-13-12-14-18-29)45(62)63-28(7)35(49-40(57)36-33(54)20-15-21-46-36)39(56)48-31(23-25(2)3)43(60)53-22-16-19-32(53)44(61)50(8)24-34(55)51(9)37(41(58)47-30)27(6)26(4)5/h12-15,17-18,20-21,25-28,30-32,35,37-38,54H,11,16,19,22-24H2,1-10H3,(H,47,58)(H,48,56)(H,49,57)
InChIKey
NPHUKIOGHFYZCW-UHFFFAOYSA-N
Compound name
N-[13-ethyl-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]-3-hydroxypyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

8
Patents

876.47455 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.48183 291.3
[M+Na]+ 899.46377 295.3
[M-H]- 875.46727 282.1
[M+NH4]+ 894.50837 288.9
[M+K]+ 915.43771 271.5
[M+H-H2O]+ 859.47181 262.7
[M+HCOO]- 921.47275 289.5
[M+CH3COO]- 935.48840 292.0
[M+Na-2H]- 897.44922 294.0
[M]+ 876.47400 303.9
[M]- 876.47510 303.9
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

patents stripe