CID 5271163

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

Structural Information

Molecular Formula
C38H45N7O21S
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](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C38H45N7O21S/c1-14(46)40-23(11-27(51)52)34(58)44-22(10-17(36(61)62)37(63)64)33(57)43-21(9-15-12-39-18-4-2-3-16(28(15)18)35(59)60)32(56)42-19(5-7-25(47)48)30(54)41-20(6-8-26(49)50)31(55)45-24(13-67)29(53)38(65)66/h2-4,12,17,19-24,39,67H,5-11,13H2,1H3,(H,40,46)(H,41,54)(H,42,56)(H,43,57)(H,44,58)(H,45,55)(H,47,48)(H,49,50)(H,51,52)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKey
VNSDNTNTHQJSPY-WMGXJHCHSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-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

967.23895 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.24623 287.6
[M+Na]+ 990.22817 279.5
[M-H]- 966.23167 296.5
[M+NH4]+ 985.27277 288.5
[M+K]+ 1006.2021 278.5
[M+H-H2O]+ 950.23621 264.4
[M+HCOO]- 1012.2372 288.3
[M+CH3COO]- 1026.2528 290.4
[M+Na-2H]- 988.21362 320.3
[M]+ 967.23840 316.8
[M]- 967.23950 316.8
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.