CID 15954044

(2s)-n-[(1s,2r,3r,4s)-1-benzyl-4-[[(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C54H76N6O12S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=[N+](C=C3)[O-])CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC4=CC=[N+](C=C4)[O-])CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C54H76N6O12S2/c1-35(2)45(57-49(63)41(33-73(69,70)53(5,6)7)29-39-21-25-59(67)26-22-39)51(65)55-43(31-37-17-13-11-14-18-37)47(61)48(62)44(32-38-19-15-12-16-20-38)56-52(66)46(36(3)4)58-50(64)42(34-74(71,72)54(8,9)10)30-40-23-27-60(68)28-24-40/h11-28,35-36,41-48,61-62H,29-34H2,1-10H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t41-,42-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKey
IIWGKCAFGDQIHU-BSVUDGANSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1064.4962 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5035 247.1
[M+Na]+ 1087.4854 256.3
[M-H]- 1063.4889 259.1
[M+NH4]+ 1082.5300 256.4
[M+K]+ 1103.4594 240.7
[M+H-H2O]+ 1047.4935 229.4
[M+HCOO]- 1109.4944 257.4
[M+CH3COO]- 1123.5101 306.9
[M+Na-2H]- 1085.4709 296.3
[M]+ 1064.4957 319.4
[M]- 1064.4967 319.4
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.