CID 139326368

Uzoptirine

Structural Information

Molecular Formula
C66H83N9O18S
SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)COCCOCCNS(=O)(=O)NC(=O)OCC8[C@H]9[C@@H]8CCC#CCC9)OC
InChI
InChI=1S/C66H83N9O18S/c1-39(2)59(71-58(76)38-89-26-25-88-24-21-68-94(84,85)72-65(82)92-37-50-46-15-11-8-9-12-16-47(46)50)61(78)69-42(5)60(77)70-44-19-17-43(18-20-44)36-93-66(83)75-52-32-57(55(87-7)30-49(52)63(80)74-35-41(4)28-53(74)64(75)81)91-23-14-10-13-22-90-56-31-51-48(29-54(56)86-6)62(79)73-34-40(3)27-45(73)33-67-51/h17-20,29-35,39,42,45-47,50,53,59,64,68,81H,10-16,21-28,36-38H2,1-7H3,(H,69,78)(H,70,77)(H,71,76)(H,72,82)/t42-,45-,46-,47+,50?,53-,59-,64-/m0/s1
InChIKey
GYWJLJHLCOVBNB-KTOQVBSHSA-N
Compound name
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

1321.5576 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1322.5649 299.2
[M+Na]+ 1344.5468 297.4
[M-H]- 1320.5503 297.5
[M+NH4]+ 1339.5914 297.9
[M+K]+ 1360.5208 288.8
[M+H-H2O]+ 1304.5549 288.5
[M+HCOO]- 1366.5558 298.1
[M+CH3COO]- 1380.5715 299.0
[M+Na-2H]- 1342.5323 304.6
[M]+ 1321.5571 306.4
[M]- 1321.5581 306.4
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