CID 378793

Nsc661969

Structural Information

Molecular Formula
C42H41N3O10S
SMILES
COC(=O)CNC(=O)C(CSC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)NC(=O)CCC(C(=O)OC)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C42H41N3O10S/c1-52-38(47)21-43-39(48)36(24-56-42(51)55-23-34-31-17-9-5-13-27(31)28-14-6-10-18-32(28)34)44-37(46)20-19-35(40(49)53-2)45-41(50)54-22-33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h3-18,33-36H,19-24H2,1-2H3,(H,43,48)(H,44,46)(H,45,50)
InChIKey
JFGHFCCXZAAPHY-UHFFFAOYSA-N
Compound name
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.2513 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.25858 272.2
[M+Na]+ 802.24052 265.6
[M-H]- 778.24402 278.6
[M+NH4]+ 797.28512 271.6
[M+K]+ 818.21446 268.2
[M+H-H2O]+ 762.24856 265.0
[M+HCOO]- 824.24950 279.1
[M+CH3COO]- 838.26515 294.3
[M+Na-2H]- 800.22597 287.5
[M]+ 779.25075 283.1
[M]- 779.25185 283.1
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.