CID 153512562

Fj9z7y8mrw

Structural Information

Molecular Formula
C60H95FN12O23Si
SMILES
CC(C)(C)[Si](C1=CC=C(C=C1)C(=O)NC[C@H](C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)(C(C)(C)C)F
InChI
InChI=1S/C60H95FN12O23Si/c1-59(2,3)97(61,60(4,5)6)38-14-12-37(13-15-38)52(86)64-32-43(66-47(77)33-70-24-26-71(34-49(80)81)28-30-73(36-51(84)85)31-29-72(27-25-70)35-50(82)83)53(87)67-40(55(90)91)10-7-8-22-62-44(74)19-20-45(75)63-23-9-11-39(54(88)89)65-46(76)18-16-41(56(92)93)68-58(96)69-42(57(94)95)17-21-48(78)79/h12-15,39-43H,7-11,16-36H2,1-6H3,(H,62,74)(H,63,75)(H,64,86)(H,65,76)(H,66,77)(H,67,87)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,68,69,96)/t39-,40-,41+,42+,43-/m1/s1
InChIKey
LYIQNQMLGQNHTG-UMCCLHMTSA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1398.6387 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.6460 335.7
[M+Na]+ 1421.6279 323.3
[M-H]- 1397.6314 338.6
[M+NH4]+ 1416.6725 330.6
[M+K]+ 1437.6019 311.1
[M+H-H2O]+ 1381.6360 300.8
[M+HCOO]- 1443.6369 329.4
[M+CH3COO]- 1457.6526 330.3
[M+Na-2H]- 1419.6134 368.3
[M]+ 1398.6382 335.7
[M]- 1398.6392 335.7
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.