CID 456914

(3s,12s,15s,18s,21s,23r)-6-amino-23-hydroxy-12-(1-hydroxyethyl)-3,15-bis[(1r)-1-hydroxyethyl]-18-[2-(4-hydroxyphenyl)ethyl]-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

Structural Information

Molecular Formula
C32H49N7O11
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCCCC(C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N1)CCC3=CC=C(C=C3)O)O)[C@@H](C)O)N)C(C)O)O
InChI
InChI=1S/C32H49N7O11/c1-15(40)24-30(48)34-12-4-5-21(33)27(45)38-26(17(3)42)32(50)39-14-20(44)13-23(39)29(47)35-22(11-8-18-6-9-19(43)10-7-18)28(46)36-25(16(2)41)31(49)37-24/h6-7,9-10,15-17,20-26,40-44H,4-5,8,11-14,33H2,1-3H3,(H,34,48)(H,35,47)(H,36,46)(H,37,49)(H,38,45)/t15?,16-,17-,20-,21?,22+,23+,24+,25+,26+/m1/s1
InChIKey
XTENOJSBINRTHZ-IUOLSYQISA-N
Compound name
(3S,12S,15S,18S,21S,23R)-6-amino-23-hydroxy-12-(1-hydroxyethyl)-3,15-bis[(1R)-1-hydroxyethyl]-18-[2-(4-hydroxyphenyl)ethyl]-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.349 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.35628 254.6
[M+Na]+ 730.33822 255.8
[M-H]- 706.34172 242.1
[M+NH4]+ 725.38282 250.5
[M+K]+ 746.31216 240.7
[M+H-H2O]+ 690.34626 224.5
[M+HCOO]- 752.34720 251.8
[M+CH3COO]- 766.36285 255.3
[M+Na-2H]- 728.32367 255.4
[M]+ 707.34845 256.3
[M]- 707.34955 256.3
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

No patent data available for this compound.