CID 5271035

Acasp-d-gla-trc-glu-cha-cyo

Structural Information

Molecular Formula
C42H53N7O19S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC(=C21)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C42H53N7O19S/c1-18(50)44-28(15-31(53)54)38(60)48-27(14-22(40(63)64)41(65)66)37(59)47-26(13-20-16-43-23-9-5-8-21(32(20)23)39(61)62)36(58)45-24(10-11-30(51)52)34(56)46-25(12-19-6-3-2-4-7-19)35(57)49-29(17-69)33(55)42(67)68/h5,8-9,16,19,22,24-29,43,69H,2-4,6-7,10-15,17H2,1H3,(H,44,50)(H,45,58)(H,46,56)(H,47,59)(H,48,60)(H,49,57)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t24-,25-,26-,27+,28-,29-/m0/s1
InChIKey
NZDZWWMPMPGRPN-DDWIEKQYSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-carboxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

991.3117 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.31898 292.6
[M+Na]+ 1014.3009 285.6
[M-H]- 990.30442 300.9
[M+NH4]+ 1009.3455 293.8
[M+K]+ 1030.2749 284.6
[M+H-H2O]+ 974.30896 268.3
[M+HCOO]- 1036.3099 293.6
[M+CH3COO]- 1050.3256 295.6
[M+Na-2H]- 1012.2864 326.2
[M]+ 991.31115 325.0
[M]- 991.31225 325.0
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.