CID 461280

180968-27-8

Structural Information

Molecular Formula
C37H53N5O7
SMILES
CCC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H]([C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)N4CCCC4=O)O)C=C2
InChI
InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24?,29-,30-,31+,33-,34-/m0/s1
InChIKey
WGWWDGLTNADWNS-KKZGTGSDSA-N
Compound name
(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

679.3945 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.40178 265.4
[M+Na]+ 702.38372 268.0
[M-H]- 678.38722 258.7
[M+NH4]+ 697.42832 264.4
[M+K]+ 718.35766 254.9
[M+H-H2O]+ 662.39176 240.2
[M+HCOO]- 724.39270 265.5
[M+CH3COO]- 738.40835 268.5
[M+Na-2H]- 700.36917 269.5
[M]+ 679.39395 283.9
[M]- 679.39505 283.9
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