CID 495025

3-hydroxy-n-[27-[(3-hydroxyquinoline-2-carbonyl)amino]-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decazapentacyclo[42.4.0.07,12.020,25.031,36]octatetracontan-3-yl]quinoline-2-carboxamide

Structural Information

Molecular Formula
C62H78N14O14
SMILES
CC1C(C(=O)N2CCCCC2C(=O)NCC(=O)N(CC(=O)N3CCCCC3C(=O)NC(C(C(=O)N4CCCCC4C(=O)NCC(=O)N(CC(=O)N5CCCCC5C(=O)N1)C)NC(=O)C6=NC7=CC=CC=C7C=C6O)C)C)NC(=O)C8=NC9=CC=CC=C9C=C8O
InChI
InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)
InChIKey
KIPSHYPQCJYONU-UHFFFAOYSA-N
Compound name
3-hydroxy-N-[27-[(3-hydroxyquinoline-2-carbonyl)amino]-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decazapentacyclo[42.4.0.07,12.020,25.031,36]octatetracontan-3-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

1242.5822 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1243.5895 298.5
[M+Na]+ 1265.5714 300.9
[M-H]- 1241.5749 282.6
[M+NH4]+ 1260.6160 293.6
[M+K]+ 1281.5454 277.1
[M+H-H2O]+ 1225.5795 268.9
[M+HCOO]- 1287.5804 294.0
[M+CH3COO]- 1301.5961 295.9
[M+Na-2H]- 1263.5569 296.1
[M]+ 1242.5817 307.5
[M]- 1242.5827 307.5
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