CID 86644536

1169630-40-3

Structural Information

Molecular Formula
C39H66N4O15
SMILES
C1CC(=O)N(C1=O)OC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C39H66N4O15/c44-32(18-17-31(39(52)53)42-33(45)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-37(49)50)40-21-23-54-25-27-56-29-34(46)41-22-24-55-26-28-57-30-38(51)58-43-35(47)19-20-36(43)48/h31H,1-30H2,(H,40,44)(H,41,46)(H,42,45)(H,49,50)(H,52,53)/t31-/m0/s1
InChIKey
DVGUZQKRMQLDDD-HKBQPEDESA-N
Compound name
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

830.45245 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.45973 297.3
[M+Na]+ 853.44167 306.8
[M-H]- 829.44517 305.8
[M+NH4]+ 848.48627 310.5
[M+K]+ 869.41561 302.2
[M+H-H2O]+ 813.44971 298.1
[M+HCOO]- 875.45065 289.1
[M+CH3COO]- 889.46630 301.3
[M+Na-2H]- 851.42712 279.3
[M]+ 830.45190 295.3
[M]- 830.45300 295.3
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

patents stripe