CID 164726578

Ras-in-2

Structural Information

Molecular Formula
C44H58N8O5S
SMILES
CCN1C2=C3C=C(C=C2)C4=CSC(=N4)C[C@@H](C(=O)N5CCC[C@H](N5)C(=O)OCC(CC3=C1C6=C(N=CC(=C6)N7CCN(CC7)C)[C@H](C)OC)(C)C)NC(=O)[C@H]8C[C@@H]8C
InChI
InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27-,30-,34-,35-/m0/s1
InChIKey
FVICRBSEYSHKFY-JYQNNKODSA-N
Compound name
(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

810.4251 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.43238 254.2
[M+Na]+ 833.41432 265.1
[M-H]- 809.41782 246.3
[M+NH4]+ 828.45892 255.2
[M+K]+ 849.38826 247.2
[M+H-H2O]+ 793.42236 264.2
[M+HCOO]- 855.42330 256.5
[M+CH3COO]- 869.43895 259.7
[M+Na-2H]- 831.39977 253.4
[M]+ 810.42455 274.3
[M]- 810.42565 274.3
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