CID 77843969

Asp2397

Structural Information

Molecular Formula
C40H59N10O13
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])CC2=CC=CC=C2
InChI
InChI=1S/C40H59N10O13/c1-23(2)20-31-38(58)46-32(21-27-12-7-6-8-13-27)39(59)44-29(15-10-18-49(62)25(4)52)36(56)42-28(14-9-17-48(61)24(3)51)35(55)43-30(16-11-19-50(63)26(5)53)37(57)47-33(22-34(41)54)40(60)45-31/h6-8,12-13,23,28-33H,9-11,14-22H2,1-5H3,(H2,41,54)(H,42,56)(H,43,55)(H,44,59)(H,45,60)(H,46,58)(H,47,57)/q-3/t28-,29-,30-,31-,32+,33-/m0/s1
InChIKey
CZOSQKSRKRRDSP-VLTORIAYSA-N
Compound name
2-[(2S,5S,8R,11S,14S,17S)-11,14,17-tris[3-[acetyl(oxido)amino]propyl]-8-benzyl-5-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

6
Patents

887.42633 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.43361 282.9
[M+Na]+ 910.41555 277.4
[M-H]- 886.41905 280.6
[M+NH4]+ 905.46015 280.1
[M+K]+ 926.38949 262.0
[M+H-H2O]+ 870.42359 254.8
[M+HCOO]- 932.42453 280.7
[M+CH3COO]- 946.44018 301.4
[M+Na-2H]- 908.40100 311.6
[M]+ 887.42578 295.3
[M]- 887.42688 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

No patent data available for this compound.