CID 175679038

Rmc-5127

Structural Information

Molecular Formula
C57H75N9O9S
SMILES
C[C@H]1CO[C@@H]1C(=O)N[C@H]2[C@@H](C3=NC(=CS3)C4=CC5=C(C=C4)N(C(=C5CC(COC(=O)[C@@H]6C7CC(C7)N(C2=O)N6)(C)C)C8=C(N=CC(=C8)N9CCN(CC9)C1CC1)[C@H](C)OC)CCOC1CCOCC1)N1CC2(C1)COC2
InChI
InChI=1S/C57H75N9O9S/c1-33-26-74-51(33)52(67)60-48-50(64-28-57(29-64)31-72-32-57)53-59-44(27-76-53)35-6-9-45-41(22-35)43(24-56(3,4)30-75-55(69)47-36-20-38(21-36)66(61-47)54(48)68)49(65(45)16-19-73-40-10-17-71-18-11-40)42-23-39(25-58-46(42)34(2)70-5)63-14-12-62(13-15-63)37-7-8-37/h6,9,22-23,25,27,33-34,36-38,40,47-48,50-51,61H,7-8,10-21,24,26,28-32H2,1-5H3,(H,60,67)/t33-,34-,36?,38?,47-,48-,50-,51-/m0/s1
InChIKey
JFORVBRBJPBOTP-QUYDRMBBSA-N
Compound name
(2S,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1061.5409 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5482 285.0
[M+Na]+ 1084.5301 288.9
[M-H]- 1060.5336 279.5
[M+NH4]+ 1079.5747 284.9
[M+K]+ 1100.5041 281.4
[M+H-H2O]+ 1044.5382 274.6
[M+HCOO]- 1106.5391 285.5
[M+CH3COO]- 1120.5548 287.0
[M+Na-2H]- 1082.5156 286.0
[M]+ 1061.5404 294.7
[M]- 1061.5414 294.7
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.