CID 513151

Bis-valyl trans-lactam

Structural Information

Molecular Formula
C37H52N6O7
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)N[C@@H](C(C)C)C(=O)N5CC[C@H]6[C@H]5C7(CCC7)C(=O)N6C(=O)C8CC8
InChI
InChI=1S/C37H52N6O7/c1-19(2)25(31(46)40-17-11-23-27(40)36(13-5-14-36)33(48)42(23)29(44)21-7-8-21)38-35(50)39-26(20(3)4)32(47)41-18-12-24-28(41)37(15-6-16-37)34(49)43(24)30(45)22-9-10-22/h19-28H,5-18H2,1-4H3,(H2,38,39,50)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
VDNKUZKOGFXGNK-QUQVWLGBSA-N
Compound name
1,3-bis[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.3898 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.39708 244.5
[M+Na]+ 715.37902 235.7
[M-H]- 691.38252 251.2
[M+NH4]+ 710.42362 231.3
[M+K]+ 731.35296 238.5
[M+H-H2O]+ 675.38706 239.4
[M+HCOO]- 737.38800 239.6
[M+CH3COO]- 751.40365 275.5
[M+Na-2H]- 713.36447 253.2
[M]+ 692.38925 256.3
[M]- 692.39035 256.3
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.