CID 5481409

Gly-cvd-ile-amp

Structural Information

Molecular Formula
C28H49N5O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@@H]([C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)CN)O)O)C(C)C
InChI
InChI=1S/C28H49N5O4/c1-5-19(4)25(28(37)31-17-21-13-9-10-14-30-21)33-24(18(2)3)27(36)26(35)22(32-23(34)16-29)15-20-11-7-6-8-12-20/h9-10,13-14,18-20,22,24-27,33,35-36H,5-8,11-12,15-17,29H2,1-4H3,(H,31,37)(H,32,34)/t19-,22-,24+,25-,26-,27-/m0/s1
InChIKey
ATJUBDJGPLHTMJ-NCUIPXNCSA-N
Compound name
(2S,3S)-2-[[(3R,4S,5S,6S)-6-[(2-aminoacetyl)amino]-7-cyclohexyl-4,5-dihydroxy-2-methylheptan-3-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.3785 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.38578 228.7
[M+Na]+ 542.36772 219.8
[M-H]- 518.37122 227.1
[M+NH4]+ 537.41232 228.8
[M+K]+ 558.34166 219.9
[M+H-H2O]+ 502.37576 218.7
[M+HCOO]- 564.37670 235.9
[M+CH3COO]- 578.39235 256.6
[M+Na-2H]- 540.35317 217.8
[M]+ 519.37795 220.4
[M]- 519.37905 220.4
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.