CID 3040246

51868-13-4

Structural Information

Molecular Formula
C50H94N14O12
SMILES
CCCC(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/C50H94N14O12/c1-9-12-29(6)13-10-11-14-39(67)63-41(31(8)66)50(76)60-34(17-22-53)43(69)59-36-19-24-55-49(75)40(30(7)65)64-46(72)35(18-23-54)57-42(68)32(15-20-51)58-47(73)37(25-27(2)3)62-48(74)38(26-28(4)5)61-44(70)33(16-21-52)56-45(36)71/h27-38,40-41,65-66H,9-26,51-54H2,1-8H3,(H,55,75)(H,56,71)(H,57,68)(H,58,73)(H,59,69)(H,60,76)(H,61,70)(H,62,74)(H,63,67)(H,64,72)
InChIKey
RQTRXDWQPLDBCB-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-methylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.7175 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.7248 325.6
[M+Na]+ 1105.7067 319.0
[M-H]- 1081.7102 315.8
[M+NH4]+ 1100.7513 319.6
[M+K]+ 1121.6807 304.6
[M+H-H2O]+ 1065.7148 291.4
[M+HCOO]- 1127.7157 318.8
[M+CH3COO]- 1141.7314 320.2
[M+Na-2H]- 1103.6922 344.6
[M]+ 1082.7170 330.9
[M]- 1082.7180 330.9
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.