CID 44154322

111in-pentetreotide

Structural Information

Molecular Formula
C62H84N12O19S2
SMILES
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCC(C(=O)O)C(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O
InChI
InChI=1S/C62H84N12O19S2/c1-35(76)47(32-75)69-59(88)49-34-95-94-33-48(70-55(84)44(25-37-13-5-3-6-14-37)65-50(78)29-74(31-52(81)82)24-23-73(30-51(79)80)22-20-41(61(90)91)62(92)93)58(87)67-45(26-38-15-7-4-8-16-38)56(85)68-46(27-39-28-64-42-18-10-9-17-40(39)42)57(86)66-43(19-11-12-21-63)54(83)72-53(36(2)77)60(89)71-49/h3-10,13-18,28,35-36,41,43-49,53,64,75-77H,11-12,19-27,29-34,63H2,1-2H3,(H,65,78)(H,66,86)(H,67,87)(H,68,85)(H,69,88)(H,70,84)(H,71,89)(H,72,83)(H,79,80)(H,81,82)(H,90,91)(H,92,93)
InChIKey
HZPALDSXZACDRI-UHFFFAOYSA-N
Compound name
2-[2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

495
References

2
Patents

1364.5417 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.5490 339.5
[M+Na]+ 1387.5309 339.4
[M-H]- 1363.5344 340.6
[M+NH4]+ 1382.5755 338.9
[M+K]+ 1403.5049 325.3
[M+H-H2O]+ 1347.5390 305.7
[M+HCOO]- 1409.5399 337.5
[M+CH3COO]- 1423.5556 338.1
[M+Na-2H]- 1385.5164 360.9
[M]+ 1364.5412 365.1
[M]- 1364.5422 365.1
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.