CID 74766516

Zalsenertant tetraxetan

Structural Information

Molecular Formula
C58H84N10O13
SMILES
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)N3C(=CC(=N3)C(=O)NC4(C5CC6CC(C5)CC4C6)C(=O)O)C7=C(C=CC=C7OC)OC
InChI
InChI=1S/C58H84N10O13/c1-38(2)44-32-41(13-14-46(44)68-47(54-48(80-6)11-8-12-49(54)81-7)33-45(60-68)55(76)59-58(57(78)79)42-28-39-27-40(30-42)31-43(58)29-39)56(77)63(5)18-10-16-61(3)15-9-17-62(4)50(69)34-64-19-21-65(35-51(70)71)23-25-67(37-53(74)75)26-24-66(22-20-64)36-52(72)73/h8,11-14,32-33,38-40,42-43H,9-10,15-31,34-37H2,1-7H3,(H,59,76)(H,70,71)(H,72,73)(H,74,75)(H,78,79)
InChIKey
NQKDJWKHSVVCRZ-UHFFFAOYSA-N
Compound name
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

1128.622 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.6293 322.1
[M+Na]+ 1151.6112 321.8
[M-H]- 1127.6147 316.7
[M+NH4]+ 1146.6558 320.6
[M+K]+ 1167.5852 305.5
[M+H-H2O]+ 1111.6193 295.7
[M+HCOO]- 1173.6202 320.2
[M+CH3COO]- 1187.6359 321.8
[M+Na-2H]- 1149.5967 334.3
[M]+ 1128.6215 347.5
[M]- 1128.6225 347.5
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

patents stripe