CID 5478827

Bild-1351

Structural Information

Molecular Formula
C39H68N4O7
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)NC2[C@@H](CCC[C@@H]2C)C)CC(=O)C(C)(C)C
InChI
InChI=1S/C39H68N4O7/c1-13-27(36(4,5)6)40-33(47)31(39(34(48)49)19-14-15-20-39)42-32(46)25(22-28(45)37(7,8)9)21-26(44)30(38(10,11)12)43-35(50)41-29-23(2)17-16-18-24(29)3/h23-25,27,29-31H,13-22H2,1-12H3,(H,40,47)(H,42,46)(H,48,49)(H2,41,43,50)/t23-,24+,25-,27+,29?,30+,31+/m0/s1
InChIKey
BICMJCLCIQRONK-CVXWQFLKSA-N
Compound name
1-[(1S)-1-[[(2R,5S)-5-[[(2S,6R)-2,6-dimethylcyclohexyl]carbamoylamino]-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

704.5088 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.51608 239.8
[M+Na]+ 727.49802 256.0
[M-H]- 703.50152 258.4
[M+NH4]+ 722.54262 257.2
[M+K]+ 743.47196 256.2
[M+H-H2O]+ 687.50606 238.1
[M+HCOO]- 749.50700 232.8
[M+CH3COO]- 763.52265 291.1
[M+Na-2H]- 725.48347 231.9
[M]+ 704.50825 236.9
[M]- 704.50935 236.9
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