CID 3009715

N-[[(1r)-3-[bis(cyanomethyl)amino]-1-hydroxy-propyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C54H84N10O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CCN(CC#N)CC#N)O)O)O)O
InChI
InChI=1S/C54H84N10O15/c1-5-31(2)26-32(3)12-10-8-6-7-9-11-13-43(72)57-37-29-42(71)50(75)61-52(77)47-40(69)19-23-63(47)54(79)46(39(68)18-22-62(24-20-55)25-21-56)60-51(76)45(41(70)27-34-14-16-35(66)17-15-34)59-49(74)38-28-36(67)30-64(38)53(78)44(33(4)65)58-48(37)73/h14-17,31-33,36-42,44-47,50,65-71,75H,5-13,18-19,22-30H2,1-4H3,(H,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,77)/t31?,32?,33-,36-,37+,38+,39-,40+,41-,42-,44+,45+,46+,47+,50-/m1/s1
InChIKey
RLADNKBHKZBMNQ-QJOLVAPNSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-[bis(cyanomethyl)amino]-1-hydroxypropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1112.6118 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.6191 337.3
[M+Na]+ 1135.6010 334.5
[M-H]- 1111.6045 322.3
[M+NH4]+ 1130.6456 331.6
[M+K]+ 1151.5750 325.5
[M+H-H2O]+ 1095.6091 313.7
[M+HCOO]- 1157.6100 330.9
[M+CH3COO]- 1171.6257 331.6
[M+Na-2H]- 1133.5865 338.5
[M]+ 1112.6113 338.1
[M]- 1112.6123 338.1
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.