CID 198453

63700-38-9

Structural Information

Molecular Formula
C53H91N15O15
SMILES
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CO)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)C(C)O)CCN)CCN)C(C)O
InChI
InChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)
InChIKey
QKTORMYLLAWGLE-UHFFFAOYSA-N
Compound name
N-[4-amino-1-[[3-hydroxy-1-[[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-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

1177.6819 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1178.6892 320.7
[M+Na]+ 1200.6711 312.9
[M-H]- 1176.6746 312.8
[M+NH4]+ 1195.7157 314.6
[M+K]+ 1216.6451 301.1
[M+H-H2O]+ 1160.6792 285.2
[M+HCOO]- 1222.6801 313.7
[M+CH3COO]- 1236.6958 315.1
[M+Na-2H]- 1198.6566 342.9
[M]+ 1177.6814 323.3
[M]- 1177.6824 323.3
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.