CID 155522985

Chembl4453168

Structural Information

Molecular Formula
C27H35N5O7
SMILES
CC[C@@H](C)[C@@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N1)C)O)CC2=CN=CC=C2)NC(=O)C3=C(C=CC=N3)O)C
InChI
InChI=1S/C27H35N5O7/c1-5-14(2)20-27(38)39-16(4)21(32-26(37)22-19(33)9-7-11-29-22)25(36)30-18(12-17-8-6-10-28-13-17)23(34)15(3)24(35)31-20/h6-11,13-16,18,20-21,23,33-34H,5,12H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)/t14-,15-,16-,18+,20-,21+,23+/m1/s1
InChIKey
JFFRIUODSJHFDS-UMKNOPQTSA-N
Compound name
N-[(3R,6R,7S,8S,11S,12R)-3-[(2R)-butan-2-yl]-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.25366 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26094 232.3
[M+Na]+ 564.24288 235.1
[M-H]- 540.24638 230.7
[M+NH4]+ 559.28748 224.7
[M+K]+ 580.21682 231.0
[M+H-H2O]+ 524.25092 224.3
[M+HCOO]- 586.25186 235.1
[M+CH3COO]- 600.26751 244.2
[M+Na-2H]- 562.22833 223.8
[M]+ 541.25311 225.1
[M]- 541.25421 225.1
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

No patent data available for this compound.