CID 476667

Tlnfpisp

Structural Information

Molecular Formula
C42H65N9O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C42H65N9O12/c1-6-23(4)34(39(59)48-29(21-52)41(61)51-17-11-15-31(51)42(62)63)49-37(57)30-14-10-16-50(30)40(60)28(19-25-12-8-7-9-13-25)47-36(56)27(20-32(43)54)45-35(55)26(18-22(2)3)46-38(58)33(44)24(5)53/h7-9,12-13,22-24,26-31,33-34,52-53H,6,10-11,14-21,44H2,1-5H3,(H2,43,54)(H,45,55)(H,46,58)(H,47,56)(H,48,59)(H,49,57)(H,62,63)/t23-,24+,26-,27-,28-,29-,30-,31-,33-,34-/m0/s1
InChIKey
FAGFHFONBRRBCX-UJQDVVJTSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

887.4753 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.48258 290.8
[M+Na]+ 910.46452 285.6
[M-H]- 886.46802 296.3
[M+NH4]+ 905.50912 292.2
[M+K]+ 926.43846 287.3
[M+H-H2O]+ 870.47256 265.2
[M+HCOO]- 932.47350 291.9
[M+CH3COO]- 946.48915 293.9
[M+Na-2H]- 908.44997 321.2
[M]+ 887.47475 326.8
[M]- 887.47585 326.8
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.