CID 3071393

Brn 5226613

Structural Information

Molecular Formula
C37H51N9O11S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CNC(=O)C)O)C)C(C)O
InChI
InChI=1S/C37H51N9O11S/c1-16-29(50)41-24-11-22-21-8-6-7-9-23(21)44-35(22)58-14-26(36(56)46-13-20(49)10-27(46)33(54)40-16)43-34(55)28(18(3)47)45-30(51)17(2)39-32(53)25(42-31(24)52)12-37(5,57)15-38-19(4)48/h6-9,16-18,20,24-28,44,47,49,57H,10-15H2,1-5H3,(H,38,48)(H,39,53)(H,40,54)(H,41,50)(H,42,52)(H,43,55)(H,45,51)
InChIKey
QMTSMAHSXBZLDG-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.3429 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.35018 283.7
[M+Na]+ 852.33212 288.6
[M-H]- 828.33562 269.6
[M+NH4]+ 847.37672 279.9
[M+K]+ 868.30606 269.0
[M+H-H2O]+ 812.34016 253.0
[M+HCOO]- 874.34110 280.5
[M+CH3COO]- 888.35675 283.1
[M+Na-2H]- 850.31757 270.7
[M]+ 829.34235 288.4
[M]- 829.34345 288.4
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.