CID 5275909

2-quinolinecarboxamide, n,n'-[2,2',2'',4',12',15',17'-heptamethyl-29'-(methylthio)-3',6',10',13',16',19',23',26'-octaoxodispiro[cyclopropane-1,11'-[9,22]dioxa[28]thia[2,5,12,15,18,25]hexaazabicyclo[12.12.3]nonacosane-24',1''-cyclopropane]-7',20'-diyl]bis[3-hydroxy-

Structural Information

Molecular Formula
C52H60N10O14S2
SMILES
CC1CC12C(=O)OCC(C(=O)NC(C(=O)N(C3C(SCC(C(=O)N2)N(C(=O)C(NC(=O)C(COC(=O)C4(CC4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O
InChI
InChI=1S/C52H60N10O14S2/c1-24-19-51(24)49(73)75-21-32(57-43(68)37-35(63)17-28-13-9-11-15-30(28)55-37)40(65)54-27(4)46(71)61(6)39-47(72)62(7)52(20-25(52)2)50(74)76-22-33(58-44(69)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)53-26(3)45(70)60(5)34(42(67)59-51)23-78-48(39)77-8/h9-18,24-27,32-34,39,48,63-64H,19-23H2,1-8H3,(H,53,66)(H,54,65)(H,57,68)(H,58,69)(H,59,67)
InChIKey
UKKUNJYFHHWMDW-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1112.3732 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.3805 270.1
[M+Na]+ 1135.3624 281.8
[M-H]- 1111.3659 263.4
[M+NH4]+ 1130.4070 270.9
[M+K]+ 1151.3364 253.4
[M+H-H2O]+ 1095.3705 245.9
[M+HCOO]- 1157.3714 271.8
[M+CH3COO]- 1171.3871 274.3
[M+Na-2H]- 1133.3479 278.6
[M]+ 1112.3727 289.0
[M]- 1112.3737 289.0
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.