CID 165365965

196408-65-8

Structural Information

Molecular Formula
C49H69N6O8PS
SMILES
CC(C)N(C(C)C)P(OCCCCCCNC(=O)C(COC(C1=CC=CC=C1)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)OCCC#N
InChI
InChI=1S/C49H69N6O8PS/c1-35(2)55(36(3)4)64(63-32-16-29-50)62-31-15-8-7-14-30-51-47(57)42(52-45(56)20-13-12-19-44-46-43(34-65-44)53-48(58)54-46)33-61-49(37-17-10-9-11-18-37,38-21-25-40(59-5)26-22-38)39-23-27-41(60-6)28-24-39/h9-11,17-18,21-28,35-36,42-44,46H,7-8,12-16,19-20,30-34H2,1-6H3,(H,51,57)(H,52,56)(H2,53,54,58)/t42?,43-,44-,46-,64?/m0/s1
InChIKey
VZQNFQSCJCMFHP-GJLTUQJISA-N
Compound name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-1-oxopropan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.4635 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.47078 309.3
[M+Na]+ 955.45272 315.6
[M-H]- 931.45622 306.5
[M+NH4]+ 950.49732 311.3
[M+K]+ 971.42666 308.0
[M+H-H2O]+ 915.46076 287.8
[M+HCOO]- 977.46170 311.2
[M+CH3COO]- 991.47735 318.9
[M+Na-2H]- 953.43817 322.5
[M]+ 932.46295 338.0
[M]- 932.46405 338.0
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.