CID 146610216

Psma i&t

Structural Information

Molecular Formula
C63H92IN11O23
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CCC(=O)N[C@H](CC2=CC(=C(C=C2)O)I)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC(=O)O
InChI
InChI=1S/C63H92IN11O23/c64-42-34-41(18-21-49(42)76)36-46(67-52(79)22-20-48(62(96)97)75-32-30-73(38-55(84)85)28-26-72(37-54(82)83)27-29-74(31-33-75)39-56(86)87)57(88)69-47(35-40-12-4-3-5-13-40)58(89)68-43(59(90)91)14-8-10-24-65-50(77)16-6-1-2-7-17-51(78)66-25-11-9-15-44(60(92)93)70-63(98)71-45(61(94)95)19-23-53(80)81/h3-5,12-13,18,21,34,43-48,76H,1-2,6-11,14-17,19-20,22-33,35-39H2,(H,65,77)(H,66,78)(H,67,79)(H,68,89)(H,69,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,70,71,98)/t43-,44+,45+,46-,47-,48?/m1/s1
InChIKey
HPLNQICCRXHOIA-IEHTVPKNSA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

1497.5413 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1498.5486 358.4
[M+Na]+ 1520.5305 347.0
[M-H]- 1496.5340 360.6
[M+NH4]+ 1515.5751 353.6
[M+K]+ 1536.5045 335.7
[M+H-H2O]+ 1480.5386 324.4
[M+HCOO]- 1542.5395 352.0
[M+CH3COO]- 1556.5552 352.3
[M+Na-2H]- 1518.5160 385.9
[M]+ 1497.5408 361.9
[M]- 1497.5418 361.9
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

patents stripe