CID 169489554

Ncfakxwaqxeimi-gcpanntesa-n

Structural Information

Molecular Formula
C35H52N6O7
SMILES
C[C@H]1[C@@H](CC(=O)NCC[C@@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCCCCC2=CC=C(C=C2)NNC3=CC=C(C=C3)C)O)O
InChI
InChI=1S/C35H52N6O7/c1-22-10-14-26(15-11-22)40-41-27-16-12-25(13-17-27)8-6-4-5-7-9-31(45)39-33(24(3)42)35(48)38-29-20-28(43)18-19-36-32(46)21-30(44)23(2)37-34(29)47/h10-17,23-24,28-30,33,40-44H,4-9,18-21H2,1-3H3,(H,36,46)(H,37,47)(H,38,48)(H,39,45)/t23-,24+,28-,29-,30+,33-/m0/s1
InChIKey
NCFAKXWAQXEIMI-GCPANNTESA-N
Compound name
N-[(2S,3R)-1-[[(4R,5S,8S,10S)-4,10-dihydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-8-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.3898 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.39708 274.1
[M+Na]+ 691.37902 278.2
[M-H]- 667.38252 268.5
[M+NH4]+ 686.42362 273.9
[M+K]+ 707.35296 264.0
[M+H-H2O]+ 651.38706 246.1
[M+HCOO]- 713.38800 274.7
[M+CH3COO]- 727.40365 274.4
[M+Na-2H]- 689.36447 294.7
[M]+ 668.38925 294.3
[M]- 668.39035 294.3
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.