CID 3071395

Brn 5229117

Structural Information

Molecular Formula
C42H59N9O13S
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)CCCCC(=O)OC)O)C)C(C)O
InChI
InChI=1S/C42H59N9O13S/c1-20-34(56)46-27-15-25-24-10-6-7-11-26(24)49-40(25)65-18-29(41(62)51-17-23(53)14-30(51)38(60)45-20)48-39(61)33(22(3)52)50-35(57)21(2)44-37(59)28(47-36(27)58)16-42(4,63)19-43-31(54)12-8-9-13-32(55)64-5/h6-7,10-11,20-23,27-30,33,49,52-53,63H,8-9,12-19H2,1-5H3,(H,43,54)(H,44,59)(H,45,60)(H,46,56)(H,47,58)(H,48,61)(H,50,57)
InChIKey
OELWKQZSEMPZHD-UHFFFAOYSA-N
Compound name
methyl 6-[[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]amino]-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.3953 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.40258 295.9
[M+Na]+ 952.38452 300.0
[M-H]- 928.38802 282.7
[M+NH4]+ 947.42912 291.9
[M+K]+ 968.35846 279.7
[M+H-H2O]+ 912.39256 264.7
[M+HCOO]- 974.39350 292.2
[M+CH3COO]- 988.40915 294.5
[M+Na-2H]- 950.36997 284.1
[M]+ 929.39475 300.8
[M]- 929.39585 300.8
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.