CID 10463061

Bdbm9681

Structural Information

Molecular Formula
C39H58N6O8S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2CC3(CN2C(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C)SCCCS3
InChI
InChI=1S/C39H58N6O8S2/c1-6-14-28(33(47)35(49)40-22-30(46)42-31(36(50)44(4)5)26-15-9-7-10-16-26)41-34(48)29-21-39(54-19-13-20-55-39)24-45(29)37(51)32(27-17-11-8-12-18-27)43-38(52)53-23-25(2)3/h7,9-10,15-16,25,27-29,31-32H,6,8,11-14,17-24H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28?,29-,31-,32-/m0/s1
InChIKey
IANDMVKFJFCVEI-HQTXQMFDSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.37573 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.38301 265.4
[M+Na]+ 825.36495 269.0
[M-H]- 801.36845 269.8
[M+NH4]+ 820.40955 269.7
[M+K]+ 841.33889 262.6
[M+H-H2O]+ 785.37299 244.7
[M+HCOO]- 847.37393 270.4
[M+CH3COO]- 861.38958 302.6
[M+Na-2H]- 823.35040 295.9
[M]+ 802.37518 309.3
[M]- 802.37628 309.3
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

No patent data available for this compound.