CID 171990276

(2s,3s)-2-[[(3s,6s,9s,12s,15r)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

Structural Information

Molecular Formula
C44H65N7O11S
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)CCS(=O)C
InChI
InChI=1S/C44H65N7O11S/c1-7-27(4)37(43(59)60)50-44(61)48-32-10-8-9-24-45-38(54)33(23-25-63(6)62)46-40(56)35(22-16-29-13-19-31(53)20-14-29)51(5)42(58)34(21-15-28-11-17-30(52)18-12-28)47-41(57)36(26(2)3)49-39(32)55/h11-14,17-20,26-27,32-37,52-53H,7-10,15-16,21-25H2,1-6H3,(H,45,54)(H,46,56)(H,47,57)(H,49,55)(H,59,60)(H2,48,50,61)/t27-,32+,33-,34-,35-,36-,37-,63?/m0/s1
InChIKey
FHIOVCZVJDCBON-SXRCUIQMSA-N
Compound name
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

899.4463 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.45358 294.1
[M+Na]+ 922.43552 298.3
[M-H]- 898.43902 287.8
[M+NH4]+ 917.48012 292.9
[M+K]+ 938.40946 275.0
[M+H-H2O]+ 882.44356 263.3
[M+HCOO]- 944.44450 293.3
[M+CH3COO]- 958.46015 295.7
[M+Na-2H]- 920.42097 306.9
[M]+ 899.44575 314.4
[M]- 899.44685 314.4
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.