CID 3040244

51868-12-3

Structural Information

Molecular Formula
C49H92N14O12
SMILES
CCC(C)CCCCC(=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)CC(C)C)CC(C)C)CCN)CCN)C(C)O
InChI
InChI=1S/C49H92N14O12/c1-9-28(6)12-10-11-13-38(66)62-40(30(8)65)49(75)59-33(16-21-52)42(68)58-35-18-23-54-48(74)39(29(7)64)63-45(71)34(17-22-53)56-41(67)31(14-19-50)57-46(72)36(24-26(2)3)61-47(73)37(25-27(4)5)60-43(69)32(15-20-51)55-44(35)70/h26-37,39-40,64-65H,9-25,50-53H2,1-8H3,(H,54,74)(H,55,70)(H,56,67)(H,57,72)(H,58,68)(H,59,75)(H,60,69)(H,61,73)(H,62,66)(H,63,71)
InChIKey
BLMHESFCELPYJO-UHFFFAOYSA-N
Compound name
N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-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]-6-methyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.7019 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.7092 323.1
[M+Na]+ 1091.6911 316.5
[M-H]- 1067.6946 313.3
[M+NH4]+ 1086.7357 317.1
[M+K]+ 1107.6651 302.2
[M+H-H2O]+ 1051.6992 288.9
[M+HCOO]- 1113.7001 316.4
[M+CH3COO]- 1127.7158 317.8
[M+Na-2H]- 1089.6766 342.0
[M]+ 1068.7014 328.5
[M]- 1068.7024 328.5
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.