CID 3012127

2-[(2s)-2-[[(2s)-2-[[16-[[(1s)-3-amino-1-[[(1s)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

Structural Information

Molecular Formula
C51H73N7O11
SMILES
CC(C)C[C@@H](C(=O)N1CC2=C(CC1C(=O)O)C3=CC=CC=C3N2)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C51H73N7O11/c1-32(2)27-39(49(65)58-31-41-36(29-42(58)51(68)69)35-23-19-20-24-37(35)53-41)55-48(64)46(33(3)59)57-45(62)26-18-13-11-9-7-5-4-6-8-10-12-17-25-44(61)54-38(30-43(52)60)47(63)56-40(50(66)67)28-34-21-15-14-16-22-34/h14-16,19-24,32-33,38-40,42,46,53,59H,4-13,17-18,25-31H2,1-3H3,(H2,52,60)(H,54,61)(H,55,64)(H,56,63)(H,57,62)(H,66,67)(H,68,69)/t33?,38-,39-,40-,42?,46-/m0/s1
InChIKey
FMRGTJONVRDDRE-XGHBPPBISA-N
Compound name
2-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

959.5368 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.54408 297.7
[M+Na]+ 982.52602 297.0
[M-H]- 958.52952 301.1
[M+NH4]+ 977.57062 299.9
[M+K]+ 998.49996 291.7
[M+H-H2O]+ 942.53406 273.7
[M+HCOO]- 1004.5350 299.7
[M+CH3COO]- 1018.5507 301.9
[M+Na-2H]- 980.51147 325.6
[M]+ 959.53625 336.0
[M]- 959.53735 336.0
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.