CID 500864

Nelf(18)-c(o)nc4glc(2tfa)

Structural Information

Molecular Formula
C50H72N4O12S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)OC(=O)CCCCNC(=O)O[C@H]5[C@H](OC6[C@H]5OC(O6)(C)C)C7COC(O7)(C)C
InChI
InChI=1S/C50H72N4O12S/c1-30-34(21-16-22-37(30)55)44(57)52-35(29-67-33-19-10-9-11-20-33)38(27-54-26-32-18-13-12-17-31(32)25-36(54)45(58)53-48(2,3)4)61-40(56)23-14-15-24-51-47(59)63-42-41(39-28-60-49(5,6)64-39)62-46-43(42)65-50(7,8)66-46/h9-11,16,19-22,31-32,35-36,38-39,41-43,46,55H,12-15,17-18,23-29H2,1-8H3,(H,51,59)(H,52,57)(H,53,58)/t31-,32+,35-,36-,38+,39?,41+,42-,43-,46?/m0/s1
InChIKey
DSFVVDVDRMDKOY-WQADEDRTSA-N
Compound name
[(2R,3R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

952.48676 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.49404 295.4
[M+Na]+ 975.47598 297.8
[M-H]- 951.47948 299.2
[M+NH4]+ 970.52058 299.3
[M+K]+ 991.44992 302.3
[M+H-H2O]+ 935.48402 285.6
[M+HCOO]- 997.48496 299.4
[M+CH3COO]- 1011.5006 301.6
[M+Na-2H]- 973.46143 317.9
[M]+ 952.48621 323.3
[M]- 952.48731 323.3
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.