CID 6478488

Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14-carboxylic acid, 6-[[(cyclopentyloxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-2-[[7-methoxy-2-[2-[(1-methylethyl)amino]-4-thiazolyl]-4-quinolinyl]oxy]-5,16-dioxo-, (2r,6s)-

Structural Information

Molecular Formula
C40H50N6O8S
SMILES
CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4CC5C(=O)NC6C(C6C(=O)O)/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7
InChI
InChI=1S/C40H50N6O8S/c1-22(2)41-39-43-31(21-55-39)30-19-33(26-16-15-24(52-3)17-29(26)42-30)53-25-18-32-36(47)45-35-27(34(35)38(49)50)13-7-5-4-6-8-14-28(37(48)46(32)20-25)44-40(51)54-23-11-9-10-12-23/h7,13,15-17,19,21-23,25,27-28,32,34-35H,4-6,8-12,14,18,20H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b13-7-/t25-,27?,28+,32?,34?,35?/m1/s1
InChIKey
QDKSLSMPXFXVKO-BGWWWCJMSA-N
Compound name
(7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.34106 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.34834 260.5
[M+Na]+ 797.33028 271.6
[M-H]- 773.33378 257.9
[M+NH4]+ 792.37488 263.1
[M+K]+ 813.30422 261.1
[M+H-H2O]+ 757.33832 232.9
[M+HCOO]- 819.33926 264.0
[M+CH3COO]- 833.35491 267.0
[M+Na-2H]- 795.31573 263.5
[M]+ 774.34051 281.5
[M]- 774.34161 281.5
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

No patent data available for this compound.