CID 443291

Bq 518

Structural Information

Molecular Formula
C32H38N6O7S
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C3=CC=CS3)CC(=O)O)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m0/s1
InChIKey
KXUDUVUGZWJNHV-QEXRHJMMSA-N
Compound name
2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

650.25226 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.25954 240.5
[M+Na]+ 673.24148 242.0
[M-H]- 649.24498 238.7
[M+NH4]+ 668.28608 234.6
[M+K]+ 689.21542 236.6
[M+H-H2O]+ 633.24952 239.4
[M+HCOO]- 695.25046 234.0
[M+CH3COO]- 709.26611 239.9
[M+Na-2H]- 671.22693 236.2
[M]+ 650.25171 232.8
[M]- 650.25281 232.8
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