CID 491664

Schembl13708090

Structural Information

Molecular Formula
C36H54N6O8
SMILES
CC(C)COC(=O)N[C@H](C(=O)NC(CC1CC1)C(=O)NC(CC2CC2)C(=O)C(=O)NCC(=O)NC(C3=CC=CC=C3)C(=O)N(C)C)C(C)(C)C
InChI
InChI=1S/C36H54N6O8/c1-21(2)20-50-35(49)41-30(36(3,4)5)33(47)39-26(18-23-15-16-23)31(45)38-25(17-22-13-14-22)29(44)32(46)37-19-27(43)40-28(34(48)42(6)7)24-11-9-8-10-12-24/h8-12,21-23,25-26,28,30H,13-20H2,1-7H3,(H,37,46)(H,38,45)(H,39,47)(H,40,43)(H,41,49)/t25?,26?,28?,30-/m1/s1
InChIKey
IUDDPEUHFDRPMS-PJECOSFISA-N
Compound name
2-methylpropyl N-[(2S)-1-[[3-cyclopropyl-1-[[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

698.4003 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.40758 237.5
[M+Na]+ 721.38952 257.2
[M-H]- 697.39302 253.8
[M+NH4]+ 716.43412 255.5
[M+K]+ 737.36346 251.8
[M+H-H2O]+ 681.39756 242.3
[M+HCOO]- 743.39850 227.9
[M+CH3COO]- 757.41415 289.3
[M+Na-2H]- 719.37497 270.8
[M]+ 698.39975 242.4
[M]- 698.40085 242.4
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

patents stripe