CID 476641

Dqilieic

Structural Information

Molecular Formula
C41H71N9O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C41H71N9O14S/c1-9-20(6)31(38(60)45-25(13-15-29(52)53)36(58)49-33(22(8)11-3)40(62)47-27(18-65)41(63)64)50-37(59)26(16-19(4)5)46-39(61)32(21(7)10-2)48-35(57)24(12-14-28(43)51)44-34(56)23(42)17-30(54)55/h19-27,31-33,65H,9-18,42H2,1-8H3,(H2,43,51)(H,44,56)(H,45,60)(H,46,61)(H,47,62)(H,48,57)(H,49,58)(H,50,59)(H,52,53)(H,54,55)(H,63,64)/t20-,21-,22-,23-,24-,25-,26-,27-,31-,32-,33-/m0/s1
InChIKey
RYOJZMRYAIMXNA-VPVNDZAKSA-N
Compound name
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

945.48413 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.49141 300.6
[M+Na]+ 968.47335 292.8
[M-H]- 944.47685 309.5
[M+NH4]+ 963.51795 302.1
[M+K]+ 984.44729 289.6
[M+H-H2O]+ 928.48139 278.4
[M+HCOO]- 990.48233 301.6
[M+CH3COO]- 1004.4980 303.3
[M+Na-2H]- 966.45880 345.0
[M]+ 945.48358 339.0
[M]- 945.48468 339.0
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.