CID 11549564

Bdbm9682

Structural Information

Molecular Formula
C40H62N6O8S
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C)SC(C)(C)C
InChI
InChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1
InChIKey
SVIUIRZMNZJQSZ-MKXWBQDCSA-N
Compound name
2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.435 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.44228 270.4
[M+Na]+ 809.42422 273.3
[M-H]- 785.42772 275.0
[M+NH4]+ 804.46882 274.3
[M+K]+ 825.39816 265.9
[M+H-H2O]+ 769.43226 248.7
[M+HCOO]- 831.43320 274.9
[M+CH3COO]- 845.44885 306.7
[M+Na-2H]- 807.40967 301.0
[M]+ 786.43445 311.3
[M]- 786.43555 311.3
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.