CID 485905

Chembl441158

Structural Information

Molecular Formula
C60H76N12O16
SMILES
CC(C)[C@H]1C(=O)OC[C@H](C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3CCCC[C@H]3C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=NC5=CC=CC=C5C=C4O)C(C)C)C)C)NC(=O)C6=NC7=CC=CC=C7C=C6O
InChI
InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)/t39-,40-,41+,42+,51+,52+/m1/s1
InChIKey
WXIVYIYCEBUEHL-RTQGILJWSA-N
Compound name
3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

373
Patents

1220.5502 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1221.5575 305.5
[M+Na]+ 1243.5394 307.7
[M-H]- 1219.5429 293.9
[M+NH4]+ 1238.5840 302.0
[M+K]+ 1259.5134 282.1
[M+H-H2O]+ 1203.5475 277.7
[M+HCOO]- 1265.5484 302.1
[M+CH3COO]- 1279.5641 304.1
[M+Na-2H]- 1241.5249 310.1
[M]+ 1220.5497 319.7
[M]- 1220.5507 319.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe