CID 202290

1404-29-1

Structural Information

Molecular Formula
C50H93N15O15
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)CC(C)C)C(C)O)CCN)CCN)C(C)O
InChI
InChI=1S/C50H93N15O15/c1-8-26(4)11-9-10-12-37(70)56-30(13-18-51)44(74)64-40(29(7)69)50(80)62-36(24-66)47(77)59-34-17-22-55-48(78)38(27(5)67)63-45(75)33(16-21-54)58-41(71)32(15-20-53)60-49(79)39(28(6)68)65-46(76)35(23-25(2)3)61-42(72)31(14-19-52)57-43(34)73/h25-36,38-40,66-69H,8-24,51-54H2,1-7H3,(H,55,78)(H,56,70)(H,57,73)(H,58,71)(H,59,77)(H,60,79)(H,61,72)(H,62,80)(H,63,75)(H,64,74)(H,65,76)
InChIKey
ZVVRUVGEGUZQHF-UHFFFAOYSA-N
Compound name
N-[4-amino-1-[[3-hydroxy-1-[[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-15-(2-methylpropyl)-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

2
References

0
Patents

1143.6975 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.7048 321.4
[M+Na]+ 1166.6867 312.0
[M-H]- 1142.6902 313.2
[M+NH4]+ 1161.7313 314.7
[M+K]+ 1182.6607 300.6
[M+H-H2O]+ 1126.6948 286.9
[M+HCOO]- 1188.6957 313.8
[M+CH3COO]- 1202.7114 315.2
[M+Na-2H]- 1164.6722 343.4
[M]+ 1143.6970 321.0
[M]- 1143.6980 321.0
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.