CID 198454

63700-39-0

Structural Information

Molecular Formula
C58H102N16O12
SMILES
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)CC(C)C
InChI
InChI=1S/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)
InChIKey
IQLZHIIINCHIKY-UHFFFAOYSA-N
Compound name
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1214.7863 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1215.7936 336.8
[M+Na]+ 1237.7755 330.1
[M-H]- 1213.7790 328.9
[M+NH4]+ 1232.8201 331.3
[M+K]+ 1253.7495 317.2
[M+H-H2O]+ 1197.7836 300.8
[M+HCOO]- 1259.7845 330.0
[M+CH3COO]- 1273.8002 330.9
[M+Na-2H]- 1235.7610 361.0
[M]+ 1214.7858 344.9
[M]- 1214.7868 344.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.