CID 11498649

Bdbm9686

Structural Information

Molecular Formula
C39H58N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C
InChI
InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
InChIKey
IVDACYIUQQEBBQ-NTTNCLARSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

738.43164 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.43892 250.7
[M+Na]+ 761.42086 254.2
[M-H]- 737.42436 254.7
[M+NH4]+ 756.46546 254.2
[M+K]+ 777.39480 246.9
[M+H-H2O]+ 721.42890 228.0
[M+HCOO]- 783.42984 255.4
[M+CH3COO]- 797.44549 300.7
[M+Na-2H]- 759.40631 281.5
[M]+ 738.43109 285.6
[M]- 738.43219 285.6
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

patents stripe