CID 471887

Benzyl n-[(1s)-1-[[(1s)-1-[[(1s,2r,3r,4s)-4-[[(2s)-2-[[(2s)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-1-isobutyl-6-methyl-heptyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamate

Structural Information

Molecular Formula
C50H80N6O10
SMILES
CC(C)C[C@@H]([C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C50H80N6O10/c1-29(2)23-37(51-47(61)41(33(9)10)55-45(59)39(25-31(5)6)53-49(63)65-27-35-19-15-13-16-20-35)43(57)44(58)38(24-30(3)4)52-48(62)42(34(11)12)56-46(60)40(26-32(7)8)54-50(64)66-28-36-21-17-14-18-22-36/h13-22,29-34,37-44,57-58H,23-28H2,1-12H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,59)(H,56,60)/t37-,38-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
GTOIXBMNEWUWOZ-XIEWNNAASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7S)-5,6-dihydroxy-2,9-dimethyl-7-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]decan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

924.59357 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.60085 305.1
[M+Na]+ 947.58279 303.8
[M-H]- 923.58629 314.9
[M+NH4]+ 942.62739 309.1
[M+K]+ 963.55673 294.5
[M+H-H2O]+ 907.59083 280.8
[M+HCOO]- 969.59177 308.8
[M+CH3COO]- 983.60742 332.0
[M+Na-2H]- 945.56824 346.5
[M]+ 924.59302 355.2
[M]- 924.59412 355.2
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.